1-(pyridin-3-ylmethyl)-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 429174
• 分子式: C23H23N7O3
• 平均质量: 445.47382
• 单一同位素质量: 445.18623763
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H23N7O3/c31-23(29-10-8-28(9-11-29)14-18-2-1-7-24-13-18)22-12-21(33-27-22)15-32-20-5-3-19(4-6-20)30-17-25-16-26-30/h1-7,12-13,16-17H,8-11,14-15H2
• InChIKey: WIGCZYZKZNRRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.65678746
• LogD (pH = 7.4): 1.2454141
• Log P: 1.261656
• 摩尔折射率: 122.9947 cm^3
• 极化性: 46.174065 Å^3
• 极化表面积: 102.41 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: 9
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.46
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 7