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

• ChemBase编号: 564122
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: n1c(c(CN(C(=O)C(C)C)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)C(C)C)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C23H26N2O4S/c1-15(2)23(26)25(7-5-8-27-3)13-17-10-16-11-19-20(29-14-28-19)12-18(16)24-22(17)21-6-4-9-30-21/h4,6,9-12,15H,5,7-8,13-14H2,1-3H3
• InChIKey: RQGOFJZSGOSONN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9882014
• LogD (pH = 7.4): 3.9891431
• Log P: 3.989155
• 摩尔折射率: 115.3245 cm^3
• 极化性: 47.485645 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.75
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6