5-(3-methoxyphenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 781594
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C20H21N3O4/c1-14-5-3-6-15(22-14)9-10-21-20(24)19-12-18(27-23-19)13-26-17-8-4-7-16(11-17)25-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: SSARMLROEPIMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.894824
• LogD (pH = 7.4): 2.0807495
• Log P: 2.083745
• 摩尔折射率: 99.744 cm^3
• 极化性: 37.949608 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: 2.52
• LOG S: -5.15
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7