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

• ChemBase编号: 545042
• 分子式: C21H18N4O4
• 平均质量: 390.39202
• 单一同位素质量: 390.13280508
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)Cc1cc(no1)c1ncccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1onc(c1)c1ccccn1)c(=O)n2CC1CC1
• InChI: InChI=1S/C21H18N4O4/c26-20(27)14-6-7-18-19(9-14)25(21(28)24(18)11-13-4-5-13)12-15-10-17(23-29-15)16-3-1-2-8-22-16/h1-3,6-10,13H,4-5,11-12H2,(H,26,27)
• InChIKey: MPCSCDYVZZTKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9761345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3511441
• LogD (pH = 7.4): -0.2889207
• Log P: 2.8838415
• 摩尔折射率: 103.5922 cm^3
• 极化性: 40.21924 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.65
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 6