2-(2-chloro-6-methoxyphenyl)-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 673762
• 分子式: C14H16ClN3O4
• 平均质量: 325.74754
• 单一同位素质量: 325.08293369
• SMILES: c1(nnc(o1)C)CN(C(c1c(Cl)cccc1OC)C(=O)O)C
• Canonical SMILES: COc1cccc(c1C(N(Cc1nnc(o1)C)C)C(=O)O)Cl
• InChI: InChI=1S/C14H16ClN3O4/c1-8-16-17-11(22-8)7-18(2)13(14(19)20)12-9(15)5-4-6-10(12)21-3/h4-6,13H,7H2,1-3H3,(H,19,20)
• InChIKey: QMIGYZKNKURDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (2-chloro-6-methoxyphenyl)({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino})acetic acid
• 别名: (2-chloro-6-methoxyphenyl){methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.6746175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7093846
• LogD (pH = 7.4): -2.2823422
• Log P: 0.35195065
• 摩尔折射率: 81.0045 cm^3
• 极化性: 30.724087 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.18
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6