2-[(2-{[1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 425800
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1ccccc1NCC(=O)O)COc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O4/c1-13-7-6-8-14(2)19(13)26-12-15(3)22-20(25)16-9-4-5-10-17(16)21-11-18(23)24/h4-10,15,21H,11-12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: WATJIICYBDWCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[2-(2,6-dimethylphenoxy)-1-methylethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.962023
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.188948
• LogD (pH = 7.4): 0.5559683
• Log P: 3.735791
• 摩尔折射率: 101.3649 cm^3
• 极化性: 37.832676 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.87
• LOG S: -5.11
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8