2-(adamantan-1-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 572101
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H28N2OS/c1-12-13(2)23-18(21-12)3-4-20-17(22)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h14-16H,3-11H2,1-2H3,(H,20,22)
• InChIKey: DQSSCHWGPCNXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.752661
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1986504
• LogD (pH = 7.4): 3.1998053
• Log P: 3.19982
• 摩尔折射率: 93.1516 cm^3
• 极化性: 36.426323 Å^3
• 极化表面积: 41.99 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: 3.59
• LOG S: -4.69
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5