1-[(3,4-dimethoxypyridin-2-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 452298
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H18N2O3/c1-12-10-16(21)13-6-4-5-7-15(13)20(12)11-14-18(23-3)17(22-2)8-9-19-14/h4-10H,11H2,1-3H3
• InChIKey: YOOUIJFUOMEVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.04777
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9033055
• LogD (pH = 7.4): 2.2535994
• Log P: 2.2608652
• 摩尔折射率: 89.9325 cm^3
• 极化性: 33.48249 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.52
• LOG S: -3.62
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4