7-hydroxy-4-(1H-indol-4-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 786931
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c12C(c3c4c([nH]cc4)ccc3)CC(=O)Nc1cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C18H16N2O2/c1-10-7-14-13(8-18(22)20-16(14)9-17(10)21)11-3-2-4-15-12(11)5-6-19-15/h2-7,9,13,19,21H,8H2,1H3,(H,20,22)
• InChIKey: BAUSJDQLFGOYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(1H-indol-4-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(1H-indol-4-yl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-(1H-indol-4-yl)-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535409
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.24602
• LogD (pH = 7.4): 3.2429104
• Log P: 3.24606
• 摩尔折射率: 86.9381 cm^3
• 极化性: 33.49745 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1