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

• ChemBase编号: 451203
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(nnc(o1)C)CN(C(c1c(OCC)cccc1)C(=O)O)C
• Canonical SMILES: CCOc1ccccc1C(N(Cc1nnc(o1)C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c1-4-21-12-8-6-5-7-11(12)14(15(19)20)18(3)9-13-17-16-10(2)22-13/h5-8,14H,4,9H2,1-3H3,(H,19,20)
• InChIKey: ARBJMXAUTJVIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.945211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8905578
• LogD (pH = 7.4): -2.4496822
• Log P: -0.3179574
• 摩尔折射率: 80.9483 cm^3
• 极化性: 30.61116 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: 2.67
• LOG S: -5.78
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7