1-[(1-ethyl-2-methyl-1H-1,3-benzodiazol-5-yl)oxy]cyclohexane-1-carboxylic acid

• ChemBase编号: 392567
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1c(n(c2c1cc(OC1(C(=O)O)CCCCC1)cc2)CC)C
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)OC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C17H22N2O3/c1-3-19-12(2)18-14-11-13(7-8-15(14)19)22-17(16(20)21)9-5-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: LPTMOVANIOMOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-2-methyl-1H-1,3-benzodiazol-5-yl)oxy]cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-[(1-ethyl-2-methyl-1,3-benzodiazol-5-yl)oxy]cyclohexane-1-carboxylic acid
• 别名: 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)oxy]cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7069178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.648929
• LogD (pH = 7.4): 0.8465397
• Log P: 1.679362
• 摩尔折射率: 82.6563 cm^3
• 极化性: 33.351105 Å^3
• 极化表面积: 64.35 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 7