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

• ChemBase编号: 560517
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H24N6O3/c1-28-11-12-29(14-23(28)18-5-3-2-4-6-18)24(31)22-13-21(33-27-22)15-32-20-9-7-19(8-10-20)30-17-25-16-26-30/h2-10,13,16-17,23H,11-12,14-15H2,1H3
• InChIKey: MRQHCGLANKKNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-methyl-2-phenyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3811935
• LogD (pH = 7.4): 2.4712174
• Log P: 2.5390956
• 摩尔折射率: 124.8218 cm^3
• 极化性: 47.056507 Å^3
• 极化表面积: 89.52 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: 2.77
• LOG S: -3.63
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6