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

• ChemBase编号: 715308
• 分子式: C27H29N3O2S2
• 平均质量: 491.66806
• 单一同位素质量: 491.17011918
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(ccc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C27H29N3O2S2/c1-18-7-5-8-21(13-18)26-22(14-20-9-10-23(33-4)15-24(20)29-26)16-30(11-6-12-32-3)27(31)25-17-34-19(2)28-25/h5,7-10,13-15,17H,6,11-12,16H2,1-4H3
• InChIKey: KBRBREGIFIJKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-(3-methoxypropyl)-2-methyl-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]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): 5.5068107
• LogD (pH = 7.4): 5.5087476
• Log P: 5.5087724
• 摩尔折射率: 141.214 cm^3
• 极化性: 56.43739 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.2
• LOG S: -5.58
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7