N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 359141
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c([nH]c2c1cc(C(=O)NC(C1=CCCCC1)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H21N3O2/c1-11(12-5-3-2-4-6-12)18-17(22)13-7-8-14-15(9-13)20-16(10-21)19-14/h5,7-9,11,21H,2-4,6,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: SSEUWVXDJWIJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.701428
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8310463
• LogD (pH = 7.4): 1.8425282
• Log P: 1.8428696
• 摩尔折射率: 86.0233 cm^3
• 极化性: 33.699703 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: 2.13
• LOG S: -3.2
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4