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

• ChemBase编号: 460579
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: N1(C(=O)c2cscc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1cscc1)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H24N2O2S/c1-17-2-4-18(5-3-17)6-9-23(27)25-22-8-7-19-10-12-26(15-21(19)14-22)24(28)20-11-13-29-16-20/h2-5,7-8,11,13-14,16H,6,9-10,12,15H2,1H3,(H,25,27)
• InChIKey: JTMMIKXBOVMMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -7.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 4.47

JChem

• 摩尔折射率: 119.1849 cm^3
• 极化性: 44.283405 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.081978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.846082
• LogD (pH = 7.4): 4.846082
• Log P: 4.846082