5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cycloheptyl-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 664804
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(C(=O)N(C2CCCCCC2)CC)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)C1CCCCCC1
• InChI: InChI=1S/C19H24ClN3O3/c1-2-23(15-7-5-3-4-6-8-15)19(24)18-10-17(26-22-18)13-25-16-9-14(20)11-21-12-16/h9-12,15H,2-8,13H2,1H3
• InChIKey: QASPLPQNNRUOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cycloheptyl-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cycloheptyl-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-cycloheptyl-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4944613
• LogD (pH = 7.4): 3.4954438
• Log P: 3.4954565
• 摩尔折射率: 99.9648 cm^3
• 极化性: 38.154095 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6