N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 323119
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: c1(c(CN(C(=O)c2cocc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cocc1)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C28H28FN3O4/c1-34-25-7-4-21-16-23(27(30-26(21)17-25)31-11-14-35-15-12-31)18-32(28(33)22-9-13-36-19-22)10-8-20-2-5-24(29)6-3-20/h2-7,9,13,16-17,19H,8,10-12,14-15,18H2,1H3
• InChIKey: IRQWYOHMZVQORJ-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}furan-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2967086
• LogD (pH = 7.4): 4.764589
• Log P: 4.7757773
• 摩尔折射率: 135.8409 cm^3
• 极化性: 51.98556 Å^3
• 极化表面积: 68.04 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: 5.15
• LOG S: -5.49
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7