N-(1H-1,3-benzodiazol-2-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide

• ChemBase编号: 398667
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C12(C(=O)NCc3nc4c([nH]3)cccc4)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-19-7-14-8-20(11-19,13-21(26,9-14)12-19)18(25)22-10-17-23-15-5-3-4-6-16(15)24-17/h3-6,14,26H,2,7-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: JRJFGLRRYQUXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-3-ethyl-5-hydroxyadamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4722805
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1839194
• LogD (pH = 7.4): 2.3079255
• Log P: 2.3098161
• 摩尔折射率: 98.7155 cm^3
• 极化性: 40.067486 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4