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

• ChemBase编号: 619614
• 分子式: C28H25N3O3S2
• 平均质量: 515.6464
• 单一同位素质量: 515.13373368
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)Cc1occc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1csc(n1)C)Cc1ccco1
• InChI: InChI=1S/C28H25N3O3S2/c1-18-29-26(17-36-18)28(32)31(16-23-8-5-11-34-23)15-21-12-19-9-10-24(35-3)14-25(19)30-27(21)20-6-4-7-22(13-20)33-2/h4-14,17H,15-16H2,1-3H3
• InChIKey: ISXRLRNKLBUVTI-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}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6078243
• LogD (pH = 7.4): 5.609395
• Log P: 5.609415
• 摩尔折射率: 143.7306 cm^3
• 极化性: 57.408913 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: 4.6
• LOG S: -6.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6