3-(dimethylamino)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide

• ChemBase编号: 836819
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(CN(C(=O)c2cc(N(C)C)ccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H27N3O/c1-22(2)19-11-7-10-17(13-19)21(25)24(4)15-20-12-16-8-5-6-9-18(16)14-23(20)3/h5-11,13,20H,12,14-15H2,1-4H3
• InChIKey: RWWPAVHWBNWUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(dimethylamino)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 3-(dimethylamino)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98193014
• LogD (pH = 7.4): 2.7074962
• Log P: 3.2220554
• 摩尔折射率: 104.9699 cm^3
• 极化性: 39.43858 Å^3
• 极化表面积: 26.79 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: 2.54
• LOG S: -3.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4