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

• ChemBase编号: 548440
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C(=O)CCn1cnc2c1cccc2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H26N4O/c1-24-14-18-8-4-3-7-17(18)13-19(24)15-25(2)22(27)11-12-26-16-23-20-9-5-6-10-21(20)26/h3-10,16,19H,11-15H2,1-2H3
• InChIKey: FMGAECCGXYPXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.044529952
• LogD (pH = 7.4): 2.0852904
• Log P: 2.6813588
• 摩尔折射率: 107.8763 cm^3
• 极化性: 42.856564 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5