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

• ChemBase编号: 611685
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(n(c2c(c1)cccc2)C)C1c2c(NC(=O)C1)cc(c(c2)NC(=O)CCC)OC
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H25N3O3/c1-4-7-22(27)25-18-11-15-16(12-23(28)24-17(15)13-21(18)29-3)20-10-14-8-5-6-9-19(14)26(20)2/h5-6,8-11,13,16H,4,7,12H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: HJKVYVKZFASFIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.487564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.327071
• LogD (pH = 7.4): 3.3270676
• Log P: 3.327071
• 摩尔折射率: 115.3213 cm^3
• 极化性: 43.954643 Å^3
• 极化表面积: 72.36 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: 2
• Log P: 2.92
• LOG S: -4.55
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5