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

• ChemBase编号: 335288
• 分子式: C27H26N2O5S
• 平均质量: 490.57074
• 单一同位素质量: 490.15624294
• SMILES: n1c(c(CN(C(=O)c2cc(OC)ccc2)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1)OC)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C27H26N2O5S/c1-31-10-5-9-29(27(30)18-6-3-7-21(13-18)32-2)16-20-12-19-14-23-24(34-17-33-23)15-22(19)28-26(20)25-8-4-11-35-25/h3-4,6-8,11-15H,5,9-10,16-17H2,1-2H3
• InChIKey: XDXIVXYEOQLQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• 别名: 3-methoxy-N-(3-methoxypropyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4411826
• LogD (pH = 7.4): 4.4421244
• Log P: 4.4421363
• 摩尔折射率: 133.2568 cm^3
• 极化性: 53.852985 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.28
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7