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

• ChemBase编号: 457026
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(NCc1csc(n1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O2S/c1-16-25-20(15-30-16)14-24-21(28)11-12-22-26-27-23(29-22)13-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,24,28)
• InChIKey: ZFBMVXRUPVHFQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5107844
• LogD (pH = 7.4): 2.5117664
• Log P: 2.5117788
• 摩尔折射率: 117.0748 cm^3
• 极化性: 45.42674 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.33
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8