N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 781620
• 分子式: C31H30FN3O5
• 平均质量: 543.5854032
• 单一同位素质量: 543.2169493
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C31H30FN3O5/c1-37-26-8-4-22-16-24(30(33-27(22)18-26)34-12-14-38-15-13-34)19-35(11-10-21-2-6-25(32)7-3-21)31(36)23-5-9-28-29(17-23)40-20-39-28/h2-9,16-18H,10-15,19-20H2,1H3
• InChIKey: CTDCVCWPTGMPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.7796965
• LogD (pH = 7.4): 5.247577
• Log P: 5.258765
• 摩尔折射率: 149.0944 cm^3
• 极化性: 57.58181 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 5.77
• LOG S: -6.27
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7