3-(2,3-dihydro-1H-isoindol-2-ylmethyl)-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 865424
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1Cc2c(C1)cccc2
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1Cc3c(C1)cccc3)c(=O)[nH]2
• InChI: InChI=1S/C21H22N2O4/c1-25-18-9-17-16(19(26-2)20(18)27-3)8-15(21(24)22-17)12-23-10-13-6-4-5-7-14(13)11-23/h4-9H,10-12H2,1-3H3,(H,22,24)
• InChIKey: CVPXYCCUKAGMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-ylmethyl)-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-ylmethyl)-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-(1,3-dihydro-2H-isoindol-2-ylmethyl)-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.366573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9865571
• LogD (pH = 7.4): 2.298087
• Log P: 2.4233549
• 摩尔折射率: 105.6946 cm^3
• 极化性: 39.61734 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.76
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5