N,3-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-hydroxyadamantane-1-carboxamide

• ChemBase编号: 352628
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(C(=O)N(Cc3nnc(o3)CC)CC)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C12CC3CC(C1)(O)CC(C2)(C3)CC)CC
• InChI: InChI=1S/C20H31N3O3/c1-4-15-21-22-16(26-15)10-23(6-3)17(24)19-8-14-7-18(5-2,11-19)12-20(25,9-14)13-19/h14,25H,4-13H2,1-3H3
• InChIKey: GBAUEAXTRJHSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-hydroxyadamantane-1-carboxamide
• IUPAC传统名: N,3-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-hydroxyadamantane-1-carboxamide
• 别名: N,3-diethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-hydroxyadamantane-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): 1.4090573
• LogD (pH = 7.4): 1.4090818
• Log P: 1.4090822
• 摩尔折射率: 99.4435 cm^3
• 极化性: 38.178192 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: 1.14
• LOG S: -2.81
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6