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

• ChemBase编号: 860862
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCCn1cncc1)CC1CCCCC1
• Canonical SMILES: O=c1c(CNCCCn2cncc2)cc2c(n1CC1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C24H30N4O3/c29-24-20(14-25-7-4-9-27-10-8-26-16-27)11-19-12-22-23(31-17-30-22)13-21(19)28(24)15-18-5-2-1-3-6-18/h8,10-13,16,18,25H,1-7,9,14-15,17H2
• InChIKey: MOFZWBWWCCRGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylmethyl)-7-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-(cyclohexylmethyl)-7-({[3-(imidazol-1-yl)propyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(cyclohexylmethyl)-7-({[3-(1H-imidazol-1-yl)propyl]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): -0.9942267
• LogD (pH = 7.4): 0.891209
• Log P: 2.6060898
• 摩尔折射率: 119.2768 cm^3
• 极化性: 45.997726 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.71
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 8