1-methyl-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 702178
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H16N4O4/c1-17-4-5-18(7-11(17)13(20)21)12(19)8-2-3-9-10(6-8)16-14(22)15-9/h2-3,6,11H,4-5,7H2,1H3,(H,20,21)(H2,15,16,22)
• InChIKey: ITXAZSIYROTFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2-oxo-1,3-dihydro-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9762161
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.719666
• LogD (pH = 7.4): -2.9564822
• Log P: -2.7155213
• 摩尔折射率: 80.7466 cm^3
• 极化性: 29.074696 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.84
• LOG S: -4.08
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 2