1-[(3-chlorophenyl)methyl]-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 382375
• 分子式: C22H23ClN4O3
• 平均质量: 426.89602
• 单一同位素质量: 426.1458683
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C22H23ClN4O3/c1-16-5-6-19(13-24-16)29-15-20-12-21(25-30-20)22(28)27-9-7-26(8-10-27)14-17-3-2-4-18(23)11-17/h2-6,11-13H,7-10,14-15H2,1H3
• InChIKey: NXYVVEXRYMEMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-(3-chlorobenzyl)-4-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9351515
• LogD (pH = 7.4): 2.5843635
• Log P: 2.5977721
• 摩尔折射率: 114.8552 cm^3
• 极化性: 43.62565 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.89
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6