1-cyclohexyl-3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 405992
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C20H25N3O4/c1-2-14-11-16(27-21-14)12-22-18-10-13(19(24)25)8-9-17(18)23(20(22)26)15-6-4-3-5-7-15/h8-10,15-16H,2-7,11-12H2,1H3,(H,24,25)
• InChIKey: VAUJWDFKSOZEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-cyclohexyl-3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-cyclohexyl-3-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.10224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1739118
• LogD (pH = 7.4): 0.5390776
• Log P: 3.2768703
• 摩尔折射率: 99.4642 cm^3
• 极化性: 38.187298 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.33
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5