N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 488704
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C25H27N5O2/c31-23(12-14-25-29-28-24(32-25)13-11-20-7-3-1-4-8-20)27-22(21-9-5-2-6-10-21)15-17-30-18-16-26-19-30/h1-10,16,18-19,22H,11-15,17H2,(H,27,31)
• InChIKey: HOUXNBSSYJKZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.862714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9396291
• LogD (pH = 7.4): 2.403803
• Log P: 2.4724464
• 摩尔折射率: 123.8888 cm^3
• 极化性: 46.814022 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -6.32
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 11