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

• ChemBase编号: 346760
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-28(16-20-24-13-14-25-20)23(29)12-11-21-26-27-22(30-21)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,24,25)
• InChIKey: XVUQUGKIXRERSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1964328
• LogD (pH = 7.4): 1.8020998
• Log P: 1.826822
• 摩尔折射率: 115.1264 cm^3
• 极化性: 44.55371 Å^3
• 极化表面积: 87.91 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: 0.69
• LOG S: -5.38
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8