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

• ChemBase编号: 704766
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)C(CC)C)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N2O2/c1-4-18(3)24(28)26-14-13-20-10-11-22(15-21(20)16-26)25-23(27)12-9-19-7-5-17(2)6-8-19/h5-8,10-11,15,18H,4,9,12-14,16H2,1-3H3,(H,25,27)
• InChIKey: BJZWAVVNHJAXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.899556
• LogD (pH = 7.4): 4.899556
• Log P: 4.8995566
• 摩尔折射率: 115.211 cm^3
• 极化性: 43.623913 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.081992

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5