4-methoxy-N,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 612703
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(nnc(o1)C)CN(C(=O)c1cc(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C14H17N3O3/c1-9-7-11(5-6-12(9)19-4)14(18)17(3)8-13-16-15-10(2)20-13/h5-7H,8H2,1-4H3
• InChIKey: FEGCVULRPWFWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-methoxy-N,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 4-methoxy-N,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52913225
• LogD (pH = 7.4): 0.52913237
• Log P: 0.52913237
• 摩尔折射率: 75.7401 cm^3
• 极化性: 27.641441 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4