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

• ChemBase编号: 615778
• 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)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1CCc2c1cccc2
• InChI: InChI=1S/C22H19N5O3/c28-22(25-20-10-5-15-3-1-2-4-19(15)20)21-11-18(30-26-21)12-29-17-8-6-16(7-9-17)27-14-23-13-24-27/h1-4,6-9,11,13-14,20H,5,10,12H2,(H,25,28)
• InChIKey: BKJHRCQZHNEOPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9526591
• LogD (pH = 7.4): 2.9527507
• Log P: 2.9527571
• 摩尔折射率: 111.7856 cm^3
• 极化性: 41.8487 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: 3.42
• LOG S: -5.84
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6