5-(3-methoxyphenoxymethyl)-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 367389
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C19H19N3O4/c1-13-5-4-8-20-18(13)11-21-19(23)17-10-16(26-22-17)12-25-15-7-3-6-14(9-15)24-2/h3-10H,11-12H2,1-2H3,(H,21,23)
• InChIKey: UJVFARJLCLIAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.053488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1708758
• LogD (pH = 7.4): 2.2279918
• Log P: 2.2287836
• 摩尔折射率: 95.4943 cm^3
• 极化性: 36.113216 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: 2.34
• LOG S: -4.43
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6