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

• ChemBase编号: 588142
• 分子式: C22H26N6O4
• 平均质量: 438.47964
• 单一同位素质量: 438.20155334
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H26N6O4/c29-22(27-7-5-17(6-8-27)26-9-11-30-12-10-26)21-13-20(32-25-21)14-31-19-3-1-18(2-4-19)28-16-23-15-24-28/h1-4,13,15-17H,5-12,14H2
• InChIKey: KZUVEGCHFIMKNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0490959
• LogD (pH = 7.4): 0.47714996
• Log P: 0.7160415
• 摩尔折射率: 119.0145 cm^3
• 极化性: 44.838257 Å^3
• 极化表面积: 98.75 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: 9
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.02
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6