2-{6-hydroxy-4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 681222
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C16H20N4O5/c21-9-14-17-12-2-1-10(5-13(12)18-14)16(25)20-4-3-19(8-15(23)24)6-11(22)7-20/h1-2,5,11,21-22H,3-4,6-9H2,(H,17,18)(H,23,24)
• InChIKey: SARXGZOFKLZBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-diazepan-1-yl}acetic acid
• 别名: (6-hydroxy-4-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2126452
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.165275
• LogD (pH = 7.4): -4.2429976
• Log P: -4.161431
• 摩尔折射率: 88.0804 cm^3
• 极化性: 34.824173 Å^3
• 极化表面积: 129.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -1.82
• LOG S: -3.57
• 极化表面积: 129.99 Å^2
• 可自由旋转的化学键: 4