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

• ChemBase编号: 450621
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: n1c(oc(n1)CNCc1c(nc2c(c1)cc1c(c2)OCO1)OCC1CCCCC1)c1ccccc1
• Canonical SMILES: C1CCC(CC1)COc1nc2cc3OCOc3cc2cc1CNCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C27H28N4O4/c1-3-7-18(8-4-1)16-32-26-21(11-20-12-23-24(34-17-33-23)13-22(20)29-26)14-28-15-25-30-31-27(35-25)19-9-5-2-6-10-19/h2,5-6,9-13,18,28H,1,3-4,7-8,14-17H2
• InChIKey: VHQZQJPNVJLJGB-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}[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[6-(cyclohexylmethoxy)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[6-(cyclohexylmethoxy)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8269298
• LogD (pH = 7.4): 4.6360536
• Log P: 4.667402
• 摩尔折射率: 141.4827 cm^3
• 极化性: 52.43045 Å^3
• 极化表面积: 91.53 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: 8
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.36
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 8