3-methoxy-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 351674
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H21N5O4/c1-26-16-3-2-8-23(10-16)19(25)18-9-17(28-22-18)11-27-15-6-4-14(5-7-15)24-13-20-12-21-24/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3
• InChIKey: UBQUMZOZUFNNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 3-methoxy-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 3-methoxy-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.326227
• LogD (pH = 7.4): 1.3263236
• Log P: 1.3263248
• 摩尔折射率: 102.7436 cm^3
• 极化性: 38.527267 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.19
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5