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

• ChemBase编号: 356253
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)c2cocc2)CC(CN(Cc2ccc(C(=O)O)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cocc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c21-16-10-19(9-13-1-3-14(4-2-13)18(23)24)6-7-20(11-16)17(22)15-5-8-25-12-15/h1-5,8,12,16,21H,6-7,9-11H2,(H,23,24)
• InChIKey: OUKDYAFCZUYLRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6767704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6059288
• LogD (pH = 7.4): -1.9021616
• Log P: -1.6133984
• 摩尔折射率: 91.3246 cm^3
• 极化性: 34.47546 Å^3
• 极化表面积: 94.22 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4