2-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 498069
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(cnc2c1cccc2)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C(=O)Cn1cnc2c1cccc2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H24N4O/c1-23-12-17-8-4-3-7-16(17)11-18(23)13-24(2)21(26)14-25-15-22-19-9-5-6-10-20(19)25/h3-10,15,18H,11-14H2,1-2H3
• InChIKey: SHOHHWDYXXXVEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0881195
• LogD (pH = 7.4): 1.9078264
• Log P: 2.4443462
• 摩尔折射率: 103.1769 cm^3
• 极化性: 41.010086 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4