2-({2-[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 733105
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1NCC(=O)O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-4-20(13-9-10-24-18(2,3)11-13)17(23)14-7-5-6-8-15(14)19-12-16(21)22/h5-8,13,19H,4,9-12H2,1-3H3,(H,21,22)
• InChIKey: WZJUHCWLHHLBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 4.056166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43064833
• LogD (pH = 7.4): -1.2383972
• Log P: 1.8871454
• 摩尔折射率: 93.4893 cm^3
• 极化性: 35.06134 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6