2-{2-methoxy-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 666183
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(CCN(Cc2cc(OCC(=O)O)c(cc2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-26-19-9-8-17(14-20(19)27-16-21(24)25)15-22-10-5-11-23(13-12-22)18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,24,25)
• InChIKey: NKSYKSNARSFPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 2-methoxy-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxyacetic acid
• 别名: {2-methoxy-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2476974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14374651
• LogD (pH = 7.4): 0.11441252
• Log P: 0.14423433
• 摩尔折射率: 105.0257 cm^3
• 极化性: 40.296276 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7