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

• ChemBase编号: 350494
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)c2occc2)CC(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccco1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H20N2O5/c21-14-11-19(10-13-4-1-2-5-15(13)18(23)24)7-8-20(12-14)17(22)16-6-3-9-25-16/h1-6,9,14,21H,7-8,10-12H2,(H,23,24)
• InChIKey: CRRAMWUSWGODTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(furan-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(furan-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(2-furoyl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.237048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.744954
• LogD (pH = 7.4): -2.0060773
• Log P: -1.7456071
• 摩尔折射率: 91.2021 cm^3
• 极化性: 34.479137 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: 0.94
• LOG S: -2.51
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4