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

• ChemBase编号: 372534
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-28-18-4-2-3-15(12-18)11-17-13-19(29-24-17)21(27)26-9-7-25(8-10-26)20-6-5-16(22)14-23-20/h2-6,12-14H,7-11H2,1H3
• InChIKey: HTJFPYUGTMUBGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0506814
• LogD (pH = 7.4): 3.0824711
• Log P: 3.0828931
• 摩尔折射率: 111.5359 cm^3
• 极化性: 41.423645 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.32
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4