N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-ethyl-5-hydroxy-N-methyladamantane-1-carboxamide

• ChemBase编号: 668825
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(CCc3nc(on3)C3CC3)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-3-19-8-14-9-20(11-19,13-21(26,10-14)12-19)18(25)24(2)7-6-16-22-17(27-23-16)15-4-5-15/h14-15,26H,3-13H2,1-2H3
• InChIKey: DNSMUVRVSRCZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-ethyl-5-hydroxy-N-methyladamantane-1-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-ethyl-5-hydroxy-N-methyladamantane-1-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-ethyl-5-hydroxy-N-methyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5298398
• LogD (pH = 7.4): 2.5298593
• Log P: 2.5298595
• 摩尔折射率: 102.0408 cm^3
• 极化性: 39.294518 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6