2-[2-chloro-4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propanoic acid

• ChemBase编号: 434022
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: c1(onc(c1)C)CN(Cc1cc(c(OC(C(=O)O)C)cc1)Cl)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C16H19ClN2O4/c1-10-6-13(23-18-10)9-19(3)8-12-4-5-15(14(17)7-12)22-11(2)16(20)21/h4-7,11H,8-9H2,1-3H3,(H,20,21)
• InChIKey: ONDFNWZLNRARQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-chloro-4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propanoic acid
• 别名: 2-[2-chloro-4-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.980436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17728186
• LogD (pH = 7.4): -0.47709724
• Log P: -0.17495635
• 摩尔折射率: 86.9708 cm^3
• 极化性: 33.38567 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.6
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7