4-(1H-indol-4-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 329506
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(c(c(cc2NC(=O)CC1c1c2c([nH]cc2)ccc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)cc2c1C(CC(=O)N2)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H20N2O4/c1-24-16-10-15-18(20(26-3)19(16)25-2)13(9-17(23)22-15)11-5-4-6-14-12(11)7-8-21-14/h4-8,10,13,21H,9H2,1-3H3,(H,22,23)
• InChIKey: KKLUOOCEGAWNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-4-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(1H-indol-4-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1H-indol-4-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.501508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5631902
• LogD (pH = 7.4): 2.5631897
• Log P: 2.5631902
• 摩尔折射率: 99.3056 cm^3
• 极化性: 38.66358 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4