2-{[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 673168
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)C2CC=CC2)CC(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC=CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H24N2O4/c22-16-12-20(11-15-7-3-4-8-17(15)19(24)25)9-10-21(13-16)18(23)14-5-1-2-6-14/h1-4,7-8,14,16,22H,5-6,9-13H2,(H,24,25)
• InChIKey: PGKJXJDYZCKRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(cyclopent-3-ene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(cyclopent-3-en-1-ylcarbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2225325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3833791
• LogD (pH = 7.4): -1.5252964
• Log P: -1.3858967
• 摩尔折射率: 95.8585 cm^3
• 极化性: 36.41835 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4