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

• ChemBase编号: 755742
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)Cc1oc(nn1)C1CC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1nnc(o1)C1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H22N4O4/c25-19(26)13-8-9-15-16(10-13)23(11-17-21-22-18(28-17)12-6-7-12)20(27)24(15)14-4-2-1-3-5-14/h8-10,12,14H,1-7,11H2,(H,25,26)
• InChIKey: KWIUHFUXKBWIDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9720922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8379077
• LogD (pH = 7.4): -0.80065644
• Log P: 2.3742018
• 摩尔折射率: 101.2021 cm^3
• 极化性: 37.75813 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 5