N-(1-benzothiophen-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 577785
• 分子式: C22H17N5O3S
• 平均质量: 431.46708
• 单一同位素质量: 431.10521043
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H17N5O3S/c28-22(24-11-19-9-15-3-1-2-4-21(15)31-19)20-10-18(30-26-20)12-29-17-7-5-16(6-8-17)27-14-23-13-25-27/h1-10,13-14H,11-12H2,(H,24,28)
• InChIKey: AZEZYZLSCOGDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.4168992
• LogD (pH = 7.4): 3.4169865
• Log P: 3.416997
• 摩尔折射率: 117.329 cm^3
• 极化性: 45.05571 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.01679
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 4.03
• LOG S: -6.44
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1