3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoic acid

• ChemBase编号: 446194
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OCC1CCC1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c21-16-6-4-15(5-7-16)20-18(22)13-8-14(19(23)24)10-17(9-13)25-11-12-2-1-3-12/h8-10,12,15-16,21H,1-7,11H2,(H,20,22)(H,23,24)/t15-,16-
• InChIKey: OSDBMBIDRKZJLM-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoic acid
• IUPAC传统名: 3-(cyclobutylmethoxy)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}benzoic acid
• 别名: 3-(cyclobutylmethoxy)-5-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.646124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33431107
• LogD (pH = 7.4): -1.1412172
• Log P: 2.1851718
• 摩尔折射率: 92.9792 cm^3
• 极化性: 35.62933 Å^3
• 极化表面积: 95.86 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: 3
• Log P: 2.47
• LOG S: -3.84
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6