N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 754839
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H21ClN4O/c21-14-7-8-16-17(13-14)24-19(23-16)9-10-22-20(26)15-5-1-2-6-18(15)25-11-3-4-12-25/h1-2,5-8,13H,3-4,9-12H2,(H,22,26)(H,23,24)
• InChIKey: LUQSGQIJTLLUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.704461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3337018
• LogD (pH = 7.4): 3.4840086
• Log P: 3.4863586
• 摩尔折射率: 104.357 cm^3
• 极化性: 40.395016 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5