4-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1-methyl-2-phenylpiperazine

• ChemBase编号: 560684
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-25-7-8-26(13-20(25)15-5-3-2-4-6-15)21(27)19-10-18(29-24-19)14-28-17-9-16(22)11-23-12-17/h2-6,9-12,20H,7-8,13-14H2,1H3
• InChIKey: QFRKZMNTNCZDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1-methyl-2-phenylpiperazine
• 别名: 4-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3673701
• LogD (pH = 7.4): 2.4582796
• Log P: 2.526169
• 摩尔折射率: 109.9339 cm^3
• 极化性: 41.88663 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.23
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5