N-[2-(2-methyl-4-oxopentanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 676853
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)C(CC(=O)C)C)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C(CC(=O)C)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O3/c1-17-4-6-20(7-5-17)8-11-24(29)26-23-10-9-21-12-13-27(16-22(21)15-23)25(30)18(2)14-19(3)28/h4-7,9-10,15,18H,8,11-14,16H2,1-3H3,(H,26,29)
• InChIKey: CGLRAOMQOCRZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-4-oxopentanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-[2-(2-methyl-4-oxopentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• 别名: N-[2-(2-methyl-4-oxopentanoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.081987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.90894
• LogD (pH = 7.4): 3.90894
• Log P: 3.9089403
• 摩尔折射率: 120.4275 cm^3
• 极化性: 45.52724 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.7
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7