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

• ChemBase编号: 457603
• 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)c2occc2)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClN2O3S/c1-34-23-11-8-19-14-20(26(29-24(19)15-23)18-6-9-21(28)10-7-18)16-30(17-22-4-2-12-32-22)27(31)25-5-3-13-33-25/h3,5-11,13-15,22H,2,4,12,16-17H2,1H3
• InChIKey: WSLSRSFECJHJJT-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-2-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.895603
• LogD (pH = 7.4): 5.897515
• Log P: 5.897539
• 摩尔折射率: 136.4372 cm^3
• 极化性: 54.95238 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: -6.61
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6