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

• ChemBase编号: 521759
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H21N5O3/c28-22(21-13-19(30-26-21)14-29-18-9-5-2-6-10-18)25-20(17-7-3-1-4-8-17)11-12-27-16-23-15-24-27/h1-10,13,15-16,20H,11-12,14H2,(H,25,28)
• InChIKey: ZXBFCPNCEURHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.279362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6717772
• LogD (pH = 7.4): 2.672014
• Log P: 2.672022
• 摩尔折射率: 123.3711 cm^3
• 极化性: 41.917763 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.35
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9