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

• ChemBase编号: 478862
• 分子式: C27H23N3O3S2
• 平均质量: 501.61982
• 单一同位素质量: 501.11808361
• SMILES: n1c(c(CN(C(=O)c2scnc2)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cncs1)Cc1ccco1
• InChI: InChI=1S/C27H23N3O3S2/c1-32-21-6-3-5-19(12-21)26-20(11-18-8-9-23(34-2)13-24(18)29-26)15-30(16-22-7-4-10-33-22)27(31)25-14-28-17-35-25/h3-14,17H,15-16H2,1-2H3
• InChIKey: AJZQKCRTXMTBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-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): 5.231347
• LogD (pH = 7.4): 5.232919
• Log P: 5.2329397
• 摩尔折射率: 139.446 cm^3
• 极化性: 55.65281 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.55
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6