N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 756690
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-17-14-18(2)28-22(27-17)16-26-23(31)12-13-24-29-30-25(32-24)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,14H,12-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: NTOHTVOSYZEUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-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-[(4,6-dimethyl-2-pyrimidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.552311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6765482
• LogD (pH = 7.4): 2.6768446
• Log P: 2.676851
• 摩尔折射率: 123.3059 cm^3
• 极化性: 47.637222 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 1.39
• LOG S: -6.68
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8