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

• ChemBase编号: 328251
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nnc(o1)C)CN(C(C(=O)O)c1ccc(C(=O)N(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(=O)N(C)C)C(=O)O)Cc1nnc(o1)C
• InChI: InChI=1S/C16H20N4O4/c1-10-17-18-13(24-10)9-20(4)14(16(22)23)11-5-7-12(8-6-11)15(21)19(2)3/h5-8,14H,9H2,1-4H3,(H,22,23)
• InChIKey: QFTOUNJOQILLAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9786077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8833921
• LogD (pH = 7.4): -3.358337
• Log P: -1.4972628
• 摩尔折射率: 88.6083 cm^3
• 极化性: 32.794037 Å^3
• 极化表面积: 99.77 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: 0.44
• LOG S: -4.07
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6