N,N-dimethyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 472016
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-23(2)20(24)13-12-18-21-22-19(25-18)14-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
• InChIKey: IRIUEIJHOSMXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1476524
• LogD (pH = 7.4): 2.1476524
• Log P: 2.1476524
• 摩尔折射率: 98.232 cm^3
• 极化性: 38.155193 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6