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

• ChemBase编号: 709227
• 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)Cc2cscc2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)Cc1cscc1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H28N2O4S/c1-19-6-3-4-7-23(19)28-22(13-21-14-25-26(34-18-33-25)15-24(21)29-28)16-30(9-5-10-32-2)27(31)12-20-8-11-35-17-20/h3-4,6-8,11,13-15,17H,5,9-10,12,16,18H2,1-2H3
• InChIKey: ZGUWQQIECHVHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.090083
• LogD (pH = 7.4): 5.0966043
• Log P: 5.0966883
• 摩尔折射率: 136.1021 cm^3
• 极化性: 55.153656 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.26
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8