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

• ChemBase编号: 598113
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: N1(C(CN(C(=O)c2cc(Cl)ccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: Clc1cccc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H21ClN2O/c1-21-12-16-7-4-3-6-14(16)11-18(21)13-22(2)19(23)15-8-5-9-17(20)10-15/h3-10,18H,11-13H2,1-2H3
• InChIKey: CIEGJSLPCNSILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 3-chloro-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5702317
• LogD (pH = 7.4): 3.265258
• Log P: 3.7180562
• 摩尔折射率: 95.3461 cm^3
• 极化性: 36.459766 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3