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

• ChemBase编号: 731778
• 分子式: C28H28N2O4S
• 平均质量: 488.59792
• 单一同位素质量: 488.17697839
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(s1)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H28N2O4S/c1-18-7-4-5-8-22(18)27-21(13-20-14-24-25(34-17-33-24)15-23(20)29-27)16-30(11-6-12-32-3)28(31)26-10-9-19(2)35-26/h4-5,7-10,13-15H,6,11-12,16-17H2,1-3H3
• InChIKey: VEVSKDMYBHVTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.888219
• LogD (pH = 7.4): 5.894739
• Log P: 5.894823
• 摩尔折射率: 136.8911 cm^3
• 极化性: 54.87137 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.41
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7