N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 373928
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(c(CN(C(=O)c2occc2)CC2OCCC2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C25H29N3O3S/c1-32-21-9-8-18-14-19(24(26-22(18)15-21)27-10-2-3-11-27)16-28(17-20-6-4-12-30-20)25(29)23-7-5-13-31-23/h5,7-9,13-15,20H,2-4,6,10-12,16-17H2,1H3
• InChIKey: OCGOKZZJCLTFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2262616
• LogD (pH = 7.4): 4.3665886
• Log P: 4.3687177
• 摩尔折射率: 129.1513 cm^3
• 极化性: 49.902725 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.18
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6