3,5-dimethoxy-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

• ChemBase编号: 353749
• 分子式: C31H32N2O6
• 平均质量: 528.59558
• 单一同位素质量: 528.22603675
• SMILES: n1c(c(CN(C(=O)c2cc(cc(c2)OC)OC)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1cc(OC)cc(c1)OC)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C31H32N2O6/c1-20-8-5-6-9-26(20)30-23(12-21-15-28-29(39-19-38-28)17-27(21)32-30)18-33(10-7-11-35-2)31(34)22-13-24(36-3)16-25(14-22)37-4/h5-6,8-9,12-17H,7,10-11,18-19H2,1-4H3
• InChIKey: ADKHRNHOAJJFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.014134
• LogD (pH = 7.4): 5.0206547
• Log P: 5.020738
• 摩尔折射率: 147.8713 cm^3
• 极化性: 59.4781 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.5
• LOG S: -5.97
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7