2-(adamantan-1-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 733361
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(n(c(cn1)CNC(=O)CC12CC3CC(C2)CC(C1)C3)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H27N3OS/c1-21-15(11-20-17(21)23-2)10-19-16(22)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h11-14H,3-10H2,1-2H3,(H,19,22)
• InChIKey: RZHFOYVKJNQDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.482587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.696525
• LogD (pH = 7.4): 2.78993
• Log P: 2.7912915
• 摩尔折射率: 94.2302 cm^3
• 极化性: 36.76958 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.2
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5