3-(dimethylamino)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 750480
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C20H21N3O/c1-22(2)18-9-5-6-15(12-18)20(24)23(3)14-17-8-4-7-16-13-21-11-10-19(16)17/h4-13H,14H2,1-3H3
• InChIKey: SDNGIDAQJVONNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 3-(dimethylamino)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 3-(dimethylamino)-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.758707
• LogD (pH = 7.4): 2.8738482
• Log P: 2.8755596
• 摩尔折射率: 98.2643 cm^3
• 极化性: 37.91395 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: 2.16
• LOG S: -3.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4