2-(adamantan-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 619630
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: C12(CC(=O)NCCCc3c(ncs3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCCc1scnc1C
• InChI: InChI=1S/C19H28N2OS/c1-13-17(23-12-21-13)3-2-4-20-18(22)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h12,14-16H,2-11H2,1H3,(H,20,22)
• InChIKey: RIEAUTVIXHTFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1091127
• LogD (pH = 7.4): 3.109445
• Log P: 3.1094494
• 摩尔折射率: 93.363 cm^3
• 极化性: 36.505566 Å^3
• 极化表面积: 41.99 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: 3.67
• LOG S: -4.76
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6