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

• ChemBase编号: 476331
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nnc(o1)C)CN(C(=O)c1ccc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H19N3O3/c1-13-20-21-18(25-13)12-22(2)19(23)15-10-8-14(9-11-15)16-6-4-5-7-17(16)24-3/h4-11H,12H2,1-3H3
• InChIKey: IRPQIZULLYDCPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6629362
• LogD (pH = 7.4): 1.6629363
• Log P: 1.6629363
• 摩尔折射率: 95.8351 cm^3
• 极化性: 36.766937 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.89
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5