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

• ChemBase编号: 321078
• 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)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H19N5O3/c28-21(25-22(10-11-22)16-4-2-1-3-5-16)20-12-19(30-26-20)13-29-18-8-6-17(7-9-18)27-15-23-14-24-27/h1-9,12,14-15H,10-11,13H2,(H,25,28)
• InChIKey: BCWMDRPVONEYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.797768
• LogD (pH = 7.4): 2.7978582
• Log P: 2.797866
• 摩尔折射率: 111.3056 cm^3
• 极化性: 41.850945 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.72
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7