N-[4-(1H-indol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide

• ChemBase编号: 539733
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12C(c3c4c([nH]cc4)ccc3)CC(=O)Nc1cc(c(c2)NC(=O)CC(C)C)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NC(=O)CC(C)C)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H25N3O3/c1-13(2)9-22(27)26-20-10-17-16(11-23(28)25-19(17)12-21(20)29-3)14-5-4-6-18-15(14)7-8-24-18/h4-8,10,12-13,16,24H,9,11H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: BGDNIPPZGQLVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-indol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide
• IUPAC传统名: N-[4-(1H-indol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-3-methylbutanamide
• 别名: N-[4-(1H-indol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.481608
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5483665
• LogD (pH = 7.4): 3.5483632
• Log P: 3.5483665
• 摩尔折射率: 115.0187 cm^3
• 极化性: 44.036163 Å^3
• 极化表面积: 83.22 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: 3
• Log P: 2.85
• LOG S: -4.49
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5