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

• ChemBase编号: 672859
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1nc(sc1CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1nnc(s1)C
• InChI: InChI=1S/C17H25N3OS/c1-11-19-20-16(22-11)2-3-18-15(21)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-14H,2-10H2,1H3,(H,18,21)
• InChIKey: PHGXBHUUTBAXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6619039
• LogD (pH = 7.4): 1.6619071
• Log P: 1.6619072
• 摩尔折射率: 88.0673 cm^3
• 极化性: 33.82364 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: 2.49
• LOG S: -3.66
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5