3-ethyl-5-hydroxy-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide

• ChemBase编号: 396679
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(C(=O)N(Cc3n(ccn3)C)CCO)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: OCCN(C(=O)C12CC3CC(C1)(O)CC(C2)(C3)CC)Cc1nccn1C
• InChI: InChI=1S/C20H31N3O3/c1-3-18-8-15-9-19(12-18,14-20(26,10-15)13-18)17(25)23(6-7-24)11-16-21-4-5-22(16)2/h4-5,15,24,26H,3,6-14H2,1-2H3
• InChIKey: BWTJPOXNFMLNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.66152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.113625415
• LogD (pH = 7.4): 0.6446685
• Log P: 0.66233796
• 摩尔折射率: 98.8455 cm^3
• 极化性: 38.64827 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.83
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6