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

• ChemBase编号: 689002
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H19N5O3/c28-22(25-17-9-15-3-1-2-4-16(15)10-17)21-11-20(30-26-21)12-29-19-7-5-18(6-8-19)27-14-23-13-24-27/h1-8,11,13-14,17H,9-10,12H2,(H,25,28)
• InChIKey: IEIBESGHXBILMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7967517
• LogD (pH = 7.4): 2.7968435
• Log P: 2.7968497
• 摩尔折射率: 111.9396 cm^3
• 极化性: 41.85093 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.01
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6