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

• ChemBase编号: 319930
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2)c1n(ccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1cccn1C)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H27N3O2/c1-18-5-7-19(8-6-18)9-12-24(29)26-22-11-10-20-13-15-28(17-21(20)16-22)25(30)23-4-3-14-27(23)2/h3-8,10-11,14,16H,9,12-13,15,17H2,1-2H3,(H,26,29)
• InChIKey: WXTYCNWRFBMAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-[2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• 别名: 3-(4-methylphenyl)-N-{2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.081977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2892013
• LogD (pH = 7.4): 4.2892013
• Log P: 4.2892013
• 摩尔折射率: 121.6121 cm^3
• 极化性: 45.099377 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.23
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5