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

• ChemBase编号: 716686
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nnc(o1)C)CN(C(=O)c1cc(c2cc(ccc2)C)ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H19N3O2/c1-13-6-4-7-15(10-13)16-8-5-9-17(11-16)19(23)22(3)12-18-21-20-14(2)24-18/h4-11H,12H2,1-3H3
• InChIKey: PRJVWWONFSINBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.334029
• LogD (pH = 7.4): 2.334029
• Log P: 2.334029
• 摩尔折射率: 94.4131 cm^3
• 极化性: 36.015347 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.55
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4