N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 313343
• 分子式: C25H23ClN4O2S2
• 平均质量: 511.05872
• 单一同位素质量: 510.09509568
• SMILES: n1c(c(CN(C(=O)c2nsnc2)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cnsn1)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H23ClN4O2S2/c1-33-21-9-6-17-11-18(24(28-22(17)12-21)16-4-7-19(26)8-5-16)14-30(15-20-3-2-10-32-20)25(31)23-13-27-34-29-23/h4-9,11-13,20H,2-3,10,14-15H2,1H3
• InChIKey: MSMDCHWZRIITEF-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)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.603658
• LogD (pH = 7.4): 5.6055703
• Log P: 5.6055946
• 摩尔折射率: 138.4505 cm^3
• 极化性: 55.02404 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 5.61
• LOG S: -5.91
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6