5-(cyclohexylmethyl)-7-{[(2,2-dimethyloxan-4-yl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 675240
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNC1CC(OCC1)(C)C)CC1CCCCC1
• Canonical SMILES: O=c1c(CNC2CCOC(C2)(C)C)cc2c(n1CC1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C25H34N2O4/c1-25(2)13-20(8-9-31-25)26-14-19-10-18-11-22-23(30-16-29-22)12-21(18)27(24(19)28)15-17-6-4-3-5-7-17/h10-12,17,20,26H,3-9,13-16H2,1-2H3
• InChIKey: AKRLCRUELSCRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylmethyl)-7-{[(2,2-dimethyloxan-4-yl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-(cyclohexylmethyl)-7-{[(2,2-dimethyloxan-4-yl)amino]methyl}-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(cyclohexylmethyl)-7-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19266996
• LogD (pH = 7.4): 1.5328393
• Log P: 3.297541
• 摩尔折射率: 120.0034 cm^3
• 极化性: 46.997887 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: 3.69
• LOG S: -4.08
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5