4-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 386522
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C19H19NO4/c1-11-13-7-5-6-8-14(13)20-19(21)17(11)12-9-15(22-2)18(24-4)16(10-12)23-3/h5-10H,1-4H3,(H,20,21)
• InChIKey: OVBIUVGMMWUBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-3-(3,4,5-trimethoxyphenyl)-1H-quinolin-2-one
• 别名: 4-methyl-3-(3,4,5-trimethoxyphenyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.254996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.091611
• LogD (pH = 7.4): 3.0916104
• Log P: 3.091611
• 摩尔折射率: 93.4029 cm^3
• 极化性: 35.20491 Å^3
• 极化表面积: 56.79 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: 1
• Log P: 3.64
• LOG S: -4.68
• 极化表面积: 60.55 Å^2
• 可自由旋转的化学键: 4