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

• ChemBase编号: 586020
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C24H25N5O2/c30-22(26-13-4-15-29-16-14-25-18-29)11-12-23-27-28-24(31-23)17-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h1-3,5-10,14,16,18H,4,11-13,15,17H2,(H,26,30)
• InChIKey: CNCDEBSJNNKVBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3580269
• LogD (pH = 7.4): 1.8221977
• Log P: 1.8908631
• 摩尔折射率: 120.1412 cm^3
• 极化性: 46.398266 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 10