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

• ChemBase编号: 544795
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCC1OCCC1)CC1CCCCC1
• Canonical SMILES: O=c1c(CNCC2CCCO2)cc2c(n1CC1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C23H30N2O4/c26-23-18(12-24-13-19-7-4-8-27-19)9-17-10-21-22(29-15-28-21)11-20(17)25(23)14-16-5-2-1-3-6-16/h9-11,16,19,24H,1-8,12-15H2
• InChIKey: VSUWAGBQZJSRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylmethyl)-7-{[(oxolan-2-ylmethyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-(cyclohexylmethyl)-7-{[(oxolan-2-ylmethyl)amino]methyl}-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(cyclohexylmethyl)-7-{[(tetrahydro-2-furanylmethyl)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): 0.20754541
• LogD (pH = 7.4): 1.8578061
• Log P: 3.0577922
• 摩尔折射率: 110.7256 cm^3
• 极化性: 43.31773 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.12
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6