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

• ChemBase编号: 786394
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCC1CCCO1
• InChI: InChI=1S/C18H19N5O4/c24-18(20-9-15-2-1-7-25-15)17-8-16(27-22-17)10-26-14-5-3-13(4-6-14)23-12-19-11-21-23/h3-6,8,11-12,15H,1-2,7,9-10H2,(H,20,24)
• InChIKey: YWTRPWFJKWGDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1025509
• LogD (pH = 7.4): 1.1026407
• Log P: 1.1026487
• 摩尔折射率: 97.8469 cm^3
• 极化性: 36.69624 Å^3
• 极化表面积: 104.3 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: -0.59
• LOG S: -2.7
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7