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

• ChemBase编号: 855771
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCSc1nccn1C
• InChI: InChI=1S/C18H27N3OS/c1-21-4-2-20-17(21)23-5-3-19-16(22)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h2,4,13-15H,3,5-12H2,1H3,(H,19,22)
• InChIKey: ANZICEXVHYWOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(1-adamantyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.699483
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5112116
• LogD (pH = 7.4): 2.6859663
• Log P: 2.6888528
• 摩尔折射率: 94.0323 cm^3
• 极化性: 36.773594 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.33
• LOG S: -4.48
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6