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

• ChemBase编号: 371852
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-25-14-17-8-4-3-7-16(17)13-18(25)15-26(2)22(27)12-11-21-23-19-9-5-6-10-20(19)24-21/h3-10,18H,11-15H2,1-2H3,(H,23,24)
• InChIKey: PZMDJVNPBDNXOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12422083
• LogD (pH = 7.4): 2.0968554
• Log P: 2.6906142
• 摩尔折射率: 107.5296 cm^3
• 极化性: 42.856285 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5