{[6-(cyclohexylmethoxy)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 697367
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1ncccc1)OCC1CCCCC1
• Canonical SMILES: C1CCC(CC1)COc1nc2cc3OCOc3cc2cc1CNCc1ccccn1
• InChI: InChI=1S/C24H27N3O3/c1-2-6-17(7-3-1)15-28-24-19(13-25-14-20-8-4-5-9-26-20)10-18-11-22-23(30-16-29-22)12-21(18)27-24/h4-5,8-12,17,25H,1-3,6-7,13-16H2
• InChIKey: IWJSCVSWRDATHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(cyclohexylmethoxy)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[6-(cyclohexylmethoxy)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[6-(cyclohexylmethoxy)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.785371
• LogD (pH = 7.4): 4.251228
• Log P: 4.4518247
• 摩尔折射率: 113.4494 cm^3
• 极化性: 46.15199 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.27
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7