N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(4-methylphenyl)propanamide

• ChemBase编号: 707933
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)Cn2cncc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)Cn1cncc1)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H26N4O2/c1-18-2-4-19(5-3-18)6-9-23(29)26-22-8-7-20-10-12-28(15-21(20)14-22)24(30)16-27-13-11-25-17-27/h2-5,7-8,11,13-14,17H,6,9-10,12,15-16H2,1H3,(H,26,29)
• InChIKey: IBQMYFULIWNYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{2-[2-(imidazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-(4-methylphenyl)propanamide
• 别名: N-[2-(1H-imidazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.081991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4674366
• LogD (pH = 7.4): 2.9318697
• Log P: 2.9912465
• 摩尔折射率: 118.759 cm^3
• 极化性: 44.49532 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6