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

• ChemBase编号: 487902
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: n1c(sc(c1C)C)CCNC(=O)CCc1nnc(o1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C25H26N4O2S/c1-17-18(2)32-25(27-17)14-15-26-22(30)12-13-23-28-29-24(31-23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11H,12-16H2,1-2H3,(H,26,30)
• InChIKey: LDBRHCREAVSRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.393483
• LogD (pH = 7.4): 3.3946376
• Log P: 3.3946524
• 摩尔折射率: 126.8305 cm^3
• 极化性: 49.03004 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -7.36
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9