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

• ChemBase编号: 542988
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)C2OCCC2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C1CCCO1)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O3/c1-17-4-6-18(7-5-17)8-11-23(27)25-21-10-9-19-12-13-26(16-20(19)15-21)24(28)22-3-2-14-29-22/h4-7,9-10,15,22H,2-3,8,11-14,16H2,1H3,(H,25,27)
• InChIKey: UJGLJZZEYFIKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.655098
• LogD (pH = 7.4): 3.6550977
• Log P: 3.655098
• 摩尔折射率: 115.1483 cm^3
• 极化性: 43.575394 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.17
• LOG S: -5.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5