N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 524591
• 分子式: C27H25ClN2O3S
• 平均质量: 493.017
• 单一同位素质量: 492.12744135
• SMILES: n1c(c(CN(C(=O)c2cocc2)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccoc1)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClN2O3S/c1-34-24-9-6-19-13-21(26(29-25(19)14-24)18-4-7-22(28)8-5-18)15-30(16-23-3-2-11-33-23)27(31)20-10-12-32-17-20/h4-10,12-14,17,23H,2-3,11,15-16H2,1H3
• InChIKey: VIERCIXOSQBXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.975602
• LogD (pH = 7.4): 5.977514
• Log P: 5.977538
• 摩尔折射率: 136.5597 cm^3
• 极化性: 54.948868 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: 5.67
• LOG S: -6.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6