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

• ChemBase编号: 541573
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1nc(sc1CNC(=O)CC12CC3CC(C2)CC(C1)C3)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H25N3OS/c1-2-15-19-20-16(22-15)10-18-14(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,2-10H2,1H3,(H,18,21)
• InChIKey: NDFAUMICMQYPGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1254282
• LogD (pH = 7.4): 2.1254299
• Log P: 2.1254303
• 摩尔折射率: 87.9948 cm^3
• 极化性: 33.82415 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.96
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5