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

• ChemBase编号: 841443
• 分子式: C27H26N2O4S
• 平均质量: 474.57134
• 单一同位素质量: 474.16132832
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)C)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C27H26N2O4S/c1-18-6-8-19(9-7-18)27(30)29(10-4-11-31-2)16-21-13-20-14-23-24(33-17-32-23)15-22(20)28-26(21)25-5-3-12-34-25/h3,5-9,12-15H,4,10-11,16-17H2,1-2H3
• InChIKey: HFFUFBLVLXPWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1122756
• LogD (pH = 7.4): 5.113217
• Log P: 5.113229
• 摩尔折射率: 131.8348 cm^3
• 极化性: 53.108376 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: 5.45
• LOG S: -5.82
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7