4-(1H-imidazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide

• ChemBase编号: 640489
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CN(C(=O)CCCn1cncc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCCn1cncc1
• InChI: InChI=1S/C18H20N4OS/c1-21(17(23)8-5-10-22-11-9-19-14-22)12-16-13-24-18(20-16)15-6-3-2-4-7-15/h2-4,6-7,9,11,13-14H,5,8,10,12H2,1H3
• InChIKey: ZOSNDOZTXKENPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide
• 别名: 4-(1H-imidazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6790545
• LogD (pH = 7.4): 2.143327
• Log P: 2.2120266
• 摩尔折射率: 105.4645 cm^3
• 极化性: 37.039753 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7