2-methyl-4-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole

• ChemBase编号: 361357
• 分子式: C18H21N3S2
• 平均质量: 343.50944
• 单一同位素质量: 343.11768969
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)C(c1nc(sc1)C)C
• Canonical SMILES: CSCCc1c(ncn1C(c1csc(n1)C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3S2/c1-13(16-11-23-14(2)20-16)21-12-19-18(17(21)9-10-22-3)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: ANPMBJVQVHMJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole
• IUPAC传统名: 2-methyl-4-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)-1,3-thiazole
• 别名: 2-methyl-4-(1-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5714562
• LogD (pH = 7.4): 4.101302
• Log P: 4.119084
• 摩尔折射率: 99.1455 cm^3
• 极化性: 39.33676 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.69
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6