4-methyl-6-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 384173
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c12c(cc(=O)[nH]c1ccc(c2)c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)c(C)cc(=O)[nH]2
• InChI: InChI=1S/C19H19NO4/c1-11-7-18(21)20-15-6-5-12(8-14(11)15)13-9-16(22-2)19(24-4)17(10-13)23-3/h5-10H,1-4H3,(H,20,21)
• InChIKey: NVFBGXXBCWPRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-6-(3,4,5-trimethoxyphenyl)-1H-quinolin-2-one
• 别名: 4-methyl-6-(3,4,5-trimethoxyphenyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.807749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0707486
• LogD (pH = 7.4): 3.0707483
• Log P: 3.0707486
• 摩尔折射率: 94.087 cm^3
• 极化性: 36.491756 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: 2.95
• LOG S: -4.09
• 极化表面积: 60.55 Å^2
• 可自由旋转的化学键: 4