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

• ChemBase编号: 392509
• 分子式: C23H20N6O3
• 平均质量: 428.4433
• 单一同位素质量: 428.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H20N6O3/c30-23(25-10-12-28-11-9-17-3-1-2-4-22(17)28)21-13-20(32-27-21)14-31-19-7-5-18(6-8-19)29-16-24-15-26-29/h1-9,11,13,15-16H,10,12,14H2,(H,25,30)
• InChIKey: BCPACKWGFMKLNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8081207
• LogD (pH = 7.4): 2.8082108
• Log P: 2.8082187
• 摩尔折射率: 119.6644 cm^3
• 极化性: 45.927906 Å^3
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.47
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 8