2-[(3-{[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 776983
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: C(=O)(NCc1cc(c(cc1)O)OC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COc1cc(CNC(=O)c2cccc(c2)NCC(=O)O)ccc1O
• InChI: InChI=1S/C17H18N2O5/c1-24-15-7-11(5-6-14(15)20)9-19-17(23)12-3-2-4-13(8-12)18-10-16(21)22/h2-8,18,20H,9-10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: WJJGBWSJKVETDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(4-hydroxy-3-methoxybenzyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3436854
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.42088327
• LogD (pH = 7.4): -1.9628913
• Log P: 0.5468398
• 摩尔折射率: 89.3682 cm^3
• 极化性: 33.10568 Å^3
• 极化表面积: 107.89 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: 4
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 7