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

• ChemBase编号: 611564
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H20N6O3/c1-22-6-8-23(9-7-22)18(25)17-10-16(27-21-17)11-26-15-4-2-14(3-5-15)24-13-19-12-20-24/h2-5,10,12-13H,6-9,11H2,1H3
• InChIKey: SAAZHOBCPKRXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-methyl-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): -0.30251732
• LogD (pH = 7.4): 0.70120853
• Log P: 0.7548554
• 摩尔折射率: 100.539 cm^3
• 极化性: 37.499046 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.63
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5