N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 748583
• 分子式: C26H24N2O3S
• 平均质量: 444.54536
• 单一同位素质量: 444.15076364
• SMILES: N(C(=O)c1occc1)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1ccco1)C1CC1
• InChI: InChI=1S/C26H24N2O3S/c1-30-21-6-3-5-18(14-21)25-19(13-17-8-11-22(32-2)15-23(17)27-25)16-28(20-9-10-20)26(29)24-7-4-12-31-24/h3-8,11-15,20H,9-10,16H2,1-2H3
• InChIKey: OYMRFYVUXSJUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.181211
• LogD (pH = 7.4): 5.182779
• Log P: 5.182799
• 摩尔折射率: 127.0521 cm^3
• 极化性: 51.261654 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.68
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5