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

• ChemBase编号: 679432
• 分子式: C26H24ClN3O2S2
• 平均质量: 510.07066
• 单一同位素质量: 509.0998467
• SMILES: n1c(c(CN(C(=O)c2scnc2)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1scnc1)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H24ClN3O2S2/c1-33-22-9-6-18-11-19(25(29-23(18)12-22)17-4-7-20(27)8-5-17)14-30(15-21-3-2-10-32-21)26(31)24-13-28-16-34-24/h4-9,11-13,16,21H,2-3,10,14-15H2,1H3
• InChIKey: MXLLLCXFBHOYDM-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.626584
• LogD (pH = 7.4): 5.6285005
• Log P: 5.628525
• 摩尔折射率: 139.0388 cm^3
• 极化性: 55.865284 Å^3
• 极化表面积: 55.32 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: 5.22
• LOG S: -5.89
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6