1-(cyclopropylmethyl)-2-oxo-3-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 779126
• 分子式: C20H17N5O4
• 平均质量: 391.38008
• 单一同位素质量: 391.12805405
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)Cc1nc(no1)c1cnccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1onc(n1)c1cccnc1)c(=O)n2CC1CC1
• InChI: InChI=1S/C20H17N5O4/c26-19(27)13-5-6-15-16(8-13)25(20(28)24(15)10-12-3-4-12)11-17-22-18(23-29-17)14-2-1-7-21-9-14/h1-2,5-9,12H,3-4,10-11H2,(H,26,27)
• InChIKey: YZJZICBFILVCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1506433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3826281
• LogD (pH = 7.4): -0.28117108
• Log P: 2.4604707
• 摩尔折射率: 113.2347 cm^3
• 极化性: 38.718422 Å^3
• 极化表面积: 112.66 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: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.88
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 6