5-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-2-hydroxybenzoic acid

• ChemBase编号: 859774
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(C(=O)C2CCC2)CCC1)O
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C18H24N2O4/c21-16-6-5-13(11-15(16)18(23)24)12-19-7-2-8-20(10-9-19)17(22)14-3-1-4-14/h5-6,11,14,21H,1-4,7-10,12H2,(H,23,24)
• InChIKey: NCCSOBIMMQPKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-2-hydroxybenzoic acid
• IUPAC传统名: 5-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]-2-hydroxybenzoic acid
• 别名: 5-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2850578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45366815
• LogD (pH = 7.4): -0.6600701
• Log P: -0.45152643
• 摩尔折射率: 91.0247 cm^3
• 极化性: 34.81401 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: 2.26
• LOG S: -2.97
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4