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

• ChemBase编号: 573043
• 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)OC)Cl)C(=O)NCCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C19H18ClN3O4/c1-25-14-2-3-18(16(20)10-14)26-12-15-11-17(23-27-15)19(24)22-9-6-13-4-7-21-8-5-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,22,24)
• InChIKey: QKCBVNKOPNRHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4103012
• LogD (pH = 7.4): 2.5248535
• Log P: 2.526596
• 摩尔折射率: 100.5351 cm^3
• 极化性: 38.12248 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: 2.58
• LOG S: -5.24
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7