CAS 656239-38-2|4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester|4-(Morpholine)carboxamidophenylboronic acid, pinacol ester|4-(吗啉-4-羰基)苯硼酸频哪醇酯|4-(Morpholinocarbonyl)phenylboronic...

基本信息

化学结构

分子式

C₁₇H₂₄BNO₄

分子量

317.18776

精确质量

317.17983865

电荷

InChI

InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(20)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3

InChIKey

ZOPBEWUNCNLYSD-UHFFFAOYSA-N

Canonic Smiles

O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1

Isomeric Smiles

B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCOCC2)cc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.7019

LogD (pH = 7.4)

2.7019

Log P

2.7019

摩尔折射率

83.6594

极化性

34.16563

极化表面积

48.0

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester4-(吗啉-4-羰基)苯硼酸频哪醇酯4-(Morpholine)carboxamidophenylboronic acid, pinacol ester4-(Morpholinocarbonyl)phenylboronic acid, pinacol ester4-(4-Morpholinylcarbonyl)benzeneboronic acid pinacol ester4-(MORPHOLINE-4-CARBONYL)PHENYLBORONIC ACID PINACOL ESTER4-(吗啉)羧酰氨基苯硼酸频哪醇酯4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine4-(4-吗啉羰基)苯硼酸频哪酯

IUPAC标准名

4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine

IUPAC传统名

4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine

名称和标识

数据登录号

MDL号

MFCD05863913

CAS号

656239-38-2

PubChem SID

24885395162088892