CAS 886361-64-4|1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one|1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one|1-(3-Ethynylphenyl)-3,3-dimethyl-2-azetanone|3-(3,3-Dimethyl-2-oxoazetidin-1-yl)phenylac...

基本信息

化学结构

分子式

C₁₃H₁₃NO

分子量

199.24842

精确质量

199.09971404

电荷

InChI

InChI=1S/C13H13NO/c1-4-10-6-5-7-11(8-10)14-9-13(2,3)12(14)15/h1,5-8H,9H2,2-3H3

InChIKey

BJWAUDVSOZEORD-UHFFFAOYSA-N

Canonic Smiles

C#Cc1cccc(c1)N1CC(C1=O)(C)C

Isomeric Smiles

N1(C(=O)C(C1)(C)C)c1cc(C#C)ccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.2631998

LogD (pH = 7.4)

2.2631998

Log P

2.2631998

摩尔折射率

56.425

极化性

22.580605

极化表面积

20.31

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

IUPAC传统名

1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one

IUPAC标准名

1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one

别名

1-(3-Ethynylphenyl)-3,3-dimethyl-2-azetanone3-(3,3-Dimethyl-2-oxoazetidin-1-yl)phenylacetylene3,3-Dimethyl-1-(3-ethynylphenyl)azetan-2-one3,3-Dimethyl-1-(3-ethynylphenyl)-2-oxoazetane3,3-Dimethyl-1-(3-ethynylphenyl)-2-oxoazetidine3,3-Dimethyl-1-(3-ethynylphenyl)azetidin-2-one

名称和标识

数据登录号

PubChem CID

PubChem SID

MDL号

CAS号

数据登录号

化合物性质