2-(dimethylamino)-N-methyl-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 865909
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(N(C)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N(C)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H21N3O/c1-22(2)19-12-5-4-9-17(19)20(24)23(3)14-15-8-6-11-18-16(15)10-7-13-21-18/h4-13H,14H2,1-3H3
• InChIKey: YITLIWLKTJVRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• 别名: 2-(dimethylamino)-N-methyl-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.242992
• LogD (pH = 7.4): 3.2611728
• Log P: 3.2614098
• 摩尔折射率: 97.8923 cm^3
• 极化性: 37.920837 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4