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

• ChemBase编号: 511052
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3/c1-17(21-14-15-30-27-21)28(2)24(29)13-12-22-25-26-23(31-22)16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,14-15,17H,12-13,16H2,1-2H3
• InChIKey: IVJYTGUUECLEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-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-[1-(3-isoxazolyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8869069
• LogD (pH = 7.4): 2.886907
• Log P: 2.886907
• 摩尔折射率: 118.2583 cm^3
• 极化性: 45.558437 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -5.09
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8