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

• ChemBase编号: 644800
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)CN(CC1COCCO1)C
• InChI: InChI=1S/C18H24N2O4/c1-19(11-16-12-23-6-7-24-16)10-14-8-13-4-5-15(22-3)9-17(13)20(2)18(14)21/h4-5,8-9,16H,6-7,10-12H2,1-3H3
• InChIKey: ULEICXIIUPCDTB-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-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1-methylquinolin-2-one
• 别名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5712352
• LogD (pH = 7.4): 0.195631
• Log P: 0.9213541
• 摩尔折射率: 92.5051 cm^3
• 极化性: 35.59012 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 1.04
• LOG S: -0.82
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4