N-methyl-2-(pyrrolidin-3-yl)-N-(quinolin-8-ylmethyl)benzamide

• ChemBase编号: 828132
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CCNC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N3O/c1-25(15-18-7-4-6-16-8-5-12-24-21(16)18)22(26)20-10-3-2-9-19(20)17-11-13-23-14-17/h2-10,12,17,23H,11,13-15H2,1H3
• InChIKey: DUGRBIZJYWYQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyrrolidin-3-yl)-N-(quinolin-8-ylmethyl)benzamide
• IUPAC传统名: N-methyl-2-(pyrrolidin-3-yl)-N-(quinolin-8-ylmethyl)benzamide
• 别名: N-methyl-2-(3-pyrrolidinyl)-N-(8-quinolinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3598325
• LogD (pH = 7.4): 0.021547839
• Log P: 2.891816
• 摩尔折射率: 104.2067 cm^3
• 极化性: 41.193485 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4