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

• ChemBase编号: 457662
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCOC)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-3-5-18(6-4-17)7-10-22(26)24-21-9-8-19-11-13-25(16-20(19)15-21)23(27)12-14-28-2/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,24,26)
• InChIKey: ZKEVDIWKXJWZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2743568
• LogD (pH = 7.4): 3.2743568
• Log P: 3.2743568
• 摩尔折射率: 112.5614 cm^3
• 极化性: 42.46272 Å^3
• 极化表面积: 58.64 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: 2.78
• LOG S: -5.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6