2-(2-methoxy-5-methylphenyl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 519644
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(N(Cc2oc(nn2)c2ccccc2)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1nnc(o1)c1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-13-9-10-16(26-3)15(11-13)18(20(24)25)23(2)12-17-21-22-19(27-17)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3,(H,24,25)
• InChIKey: PUENGFNIXHIWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2716887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2783232
• LogD (pH = 7.4): -0.21606137
• Log P: 1.5257561
• 摩尔折射率: 111.9018 cm^3
• 极化性: 38.994984 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.78
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7