2-{6-hydroxy-4-[4-(hydroxymethyl)benzoyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 461670
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C15H20N2O5/c18-10-11-1-3-12(4-2-11)15(22)17-6-5-16(9-14(20)21)7-13(19)8-17/h1-4,13,18-19H,5-10H2,(H,20,21)
• InChIKey: GOHOOVWPBTZMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[4-(hydroxymethyl)benzoyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-[4-(hydroxymethyl)benzoyl]-1,4-diazepan-1-yl}acetic acid
• 别名: {6-hydroxy-4-[4-(hydroxymethyl)benzoyl]-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1686485
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5194106
• LogD (pH = 7.4): -3.594573
• Log P: -3.5187051
• 摩尔折射率: 79.8429 cm^3
• 极化性: 30.519833 Å^3
• 极化表面积: 101.31 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: 3
• Log P: -1.45
• LOG S: -3.59
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4