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

• ChemBase编号: 612197
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: N1(C(=O)C2=CCCCC2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C1=CCCCC1)CCc1ccc(cc1)C
• InChI: InChI=1S/C26H30N2O2/c1-19-7-9-20(10-8-19)11-14-25(29)27-24-13-12-21-15-16-28(18-23(21)17-24)26(30)22-5-3-2-4-6-22/h5,7-10,12-13,17H,2-4,6,11,14-16,18H2,1H3,(H,27,29)
• InChIKey: IJFAWRMSVBMRPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.175354
• LogD (pH = 7.4): 5.1753554
• Log P: 5.1753554
• 摩尔折射率: 123.4867 cm^3
• 极化性: 46.340736 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5