2-[(2-{[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 332691
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(C(=O)NCC(COc2c(cc(cc2)C)C)O)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C20H24N2O5/c1-13-7-8-18(14(2)9-13)27-12-15(23)10-22-20(26)16-5-3-4-6-17(16)21-11-19(24)25/h3-9,15,21,23H,10-12H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: VPRSQVGOXILCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7697294
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.95719445
• LogD (pH = 7.4): -0.5863693
• Log P: 2.6888812
• 摩尔折射率: 102.9086 cm^3
• 极化性: 38.47518 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 9