2-(adamantan-1-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 760510
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: C12(CC(=O)NCCc3ncsc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1cscn1
• InChI: InChI=1S/C17H24N2OS/c20-16(18-2-1-15-10-21-11-19-15)9-17-6-12-3-13(7-17)5-14(4-12)8-17/h10-14H,1-9H2,(H,18,20)
• InChIKey: MSSYVJWPBHNEPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.462789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4306052
• LogD (pH = 7.4): 2.430891
• Log P: 2.4308946
• 摩尔折射率: 83.6546 cm^3
• 极化性: 32.909405 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: 2.76
• LOG S: -3.78
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5