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

• ChemBase编号: 401960
• 分子式: C21H22ClN5O3
• 平均质量: 427.88408
• 单一同位素质量: 427.14111727
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H22ClN5O3/c1-15-3-2-4-24-20(15)13-26-5-7-27(8-6-26)21(28)19-10-18(30-25-19)14-29-17-9-16(22)11-23-12-17/h2-4,9-12H,5-8,13-14H2,1H3
• InChIKey: WBANLORRPVGDJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5250821
• LogD (pH = 7.4): 1.8377311
• Log P: 1.8436227
• 摩尔折射率: 112.6258 cm^3
• 极化性: 42.779297 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.88
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6