5-(4-chloro-2-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 313384
• 分子式: C18H16ClN3O4
• 平均质量: 373.79034
• 单一同位素质量: 373.08293369
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H16ClN3O4/c1-24-17-7-13(19)4-5-16(17)25-11-14-8-15(22-26-14)18(23)21-10-12-3-2-6-20-9-12/h2-9H,10-11H2,1H3,(H,21,23)
• InChIKey: CYCBSFQHBGEPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.097104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1654074
• LogD (pH = 7.4): 2.2369137
• Log P: 2.237935
• 摩尔折射率: 95.7801 cm^3
• 极化性: 36.267925 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.63
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6