3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 529096
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CC1COCCO1)C
• InChI: InChI=1S/C17H22N2O4/c1-19(10-15-11-22-5-6-23-15)9-13-7-12-3-4-14(21-2)8-16(12)18-17(13)20/h3-4,7-8,15H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: RKEQWCIQJARANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4380001
• LogD (pH = 7.4): 0.3291279
• Log P: 1.057288
• 摩尔折射率: 89.3892 cm^3
• 极化性: 33.75308 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: 1.5
• LOG S: -2.8
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5