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

• ChemBase编号: 395173
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: C1(=O)N(CCNC(=O)CCc2nnc(o2)Cc2ccc(c3ccccc3)cc2)CCO1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C23H24N4O4/c28-20(24-12-13-27-14-15-30-23(27)29)10-11-21-25-26-22(31-21)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9H,10-16H2,(H,24,28)
• InChIKey: XEQRDVXNEDIMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6172814
• LogD (pH = 7.4): 1.6172814
• Log P: 1.6172814
• 摩尔折射率: 115.2802 cm^3
• 极化性: 44.846447 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.0
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9