5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 334803
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H18ClN3O4/c1-25-18-9-14(20)4-5-17(18)26-12-15-10-16(23-27-15)19(24)22-8-6-13-3-2-7-21-11-13/h2-5,7,9-11H,6,8,12H2,1H3,(H,22,24)
• InChIKey: NISFKEOJGNRIJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4357047
• LogD (pH = 7.4): 2.5252843
• Log P: 2.526596
• 摩尔折射率: 100.5351 cm^3
• 极化性: 38.09899 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.12
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7