2-(dimethyl-1,2-oxazol-4-yl)-2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid

• ChemBase编号: 508544
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(C(N(Cc2nc(no2)c2ncccc2)C)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H17N5O4/c1-9-13(10(2)24-19-9)14(16(22)23)21(3)8-12-18-15(20-25-12)11-6-4-5-7-17-11/h4-7,14H,8H2,1-3H3,(H,22,23)
• InChIKey: FCPIWCFLDQSKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl){methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.6668556
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.37096766
• LogD (pH = 7.4): -1.7222792
• Log P: 0.0795386
• 摩尔折射率: 99.0517 cm^3
• 极化性: 33.428364 Å^3
• 极化表面积: 118.38 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: 9
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.51
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 6