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

• ChemBase编号: 433442
• 分子式: C29H30N2O6S
• 平均质量: 534.6233
• 单一同位素质量: 534.18245769
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C29H30N2O6S/c1-33-10-5-9-31(28(32)15-20-13-22(34-2)7-8-24(20)35-3)17-21-12-19-14-25-26(37-18-36-25)16-23(19)30-29(21)27-6-4-11-38-27/h4,6-8,11-14,16H,5,9-10,15,17-18H2,1-3H3
• InChIKey: ULOWTLOLOMTZQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2636766
• LogD (pH = 7.4): 4.2646184
• Log P: 4.2646303
• 摩尔折射率: 143.7714 cm^3
• 极化性: 58.42652 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.83
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 8