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

• ChemBase编号: 377119
• 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)CN(C(=O)c1c(C2CNCC2)cccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C20H21ClN4O/c1-25(12-19-23-17-7-6-14(21)10-18(17)24-19)20(26)16-5-3-2-4-15(16)13-8-9-22-11-13/h2-7,10,13,22H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: XUYBCUHNZXYHIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.424215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61694205
• LogD (pH = 7.4): -0.17350149
• Log P: 2.4434006
• 摩尔折射率: 103.3277 cm^3
• 极化性: 40.703384 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4