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

• ChemBase编号: 500649
• 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(c1cc(COC)ccc1)C(=O)O)C
• Canonical SMILES: COCc1cccc(c1)C(N(Cc1nnc(o1)C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c1-10-16-17-13(22-10)8-18(2)14(15(19)20)12-6-4-5-11(7-12)9-21-3/h4-7,14H,8-9H2,1-3H3,(H,19,20)
• InChIKey: KCSJNULSJNWRIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0541873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2946842
• LogD (pH = 7.4): -2.7197278
• Log P: -1.0356237
• 摩尔折射率: 81.3036 cm^3
• 极化性: 30.620892 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: 1.97
• LOG S: -5.18
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7