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

• ChemBase编号: 574796
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nnc(o1)C)c1c(c2ccc(C(=O)N(CC)CC)cc2)cccc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1ccccc1c1nnc(o1)C)CC
• InChI: InChI=1S/C20H21N3O2/c1-4-23(5-2)20(24)16-12-10-15(11-13-16)17-8-6-7-9-18(17)19-22-21-14(3)25-19/h6-13H,4-5H2,1-3H3
• InChIKey: PYEWAHDOZHTFMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.761354
• LogD (pH = 7.4): 2.7613542
• Log P: 2.7613542
• 摩尔折射率: 110.0311 cm^3
• 极化性: 38.645077 Å^3

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.66