4-{[6-hydroxy-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 536859
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2c[nH]cc2)CC(CN(Cc2ccc(C(=O)O)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1c[nH]cc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c22-16-11-20(10-13-1-3-14(4-2-13)18(24)25)7-8-21(12-16)17(23)15-5-6-19-9-15/h1-6,9,16,19,22H,7-8,10-12H2,(H,24,25)
• InChIKey: DNUNCXBMDNCAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-hydroxy-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[6-hydroxy-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 4-{[6-hydroxy-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6704576
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7164146
• LogD (pH = 7.4): -1.9071122
• Log P: -1.7201076
• 摩尔折射率: 93.57 cm^3
• 极化性: 35.288677 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.59
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4