2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzoic acid

• ChemBase编号: 354080
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)C)CC(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-11(18)17-7-6-16(9-13(19)10-17)8-12-4-2-3-5-14(12)15(20)21/h2-5,13,19H,6-10H2,1H3,(H,20,21)
• InChIKey: YENGZOJBJHZWAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.19845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6967852
• LogD (pH = 7.4): -2.8083107
• Log P: -2.6992946
• 摩尔折射率: 78.1407 cm^3
• 极化性: 30.042963 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.86
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3