3,5-dimethoxy-2-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoic acid

• ChemBase编号: 681523
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCC(=O)NCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCNC(=O)CC1
• InChI: InChI=1S/C15H20N2O5/c1-21-10-7-11(15(19)20)12(13(8-10)22-2)9-17-5-3-14(18)16-4-6-17/h7-8H,3-6,9H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: VZESDIJJLMEOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
• 别名: 3,5-dimethoxy-2-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.763366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5043292
• LogD (pH = 7.4): -2.6821346
• Log P: -2.503632
• 摩尔折射率: 80.3172 cm^3
• 极化性: 30.810524 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.68
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5