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

• ChemBase编号: 482286
• 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)c2c(ccs2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1sccc1C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H28N2O4S/c1-18-7-4-5-8-22(18)26-21(13-20-14-24-25(34-17-33-24)15-23(20)29-26)16-30(10-6-11-32-3)28(31)27-19(2)9-12-35-27/h4-5,7-9,12-15H,6,10-11,16-17H2,1-3H3
• InChIKey: MLWAIMIHZGMZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-3-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)-3-methyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiophene-2-carboxamide
• 别名: N-(3-methoxypropyl)-3-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): 5.7557793
• LogD (pH = 7.4): 5.7622995
• Log P: 5.7623835
• 摩尔折射率: 136.876 cm^3
• 极化性: 54.86756 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: -5.44
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7