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

• ChemBase编号: 481706
• 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)NC(Cc1cnccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-14(9-15-5-4-8-21-12-15)22-20(24)19-11-18(27-23-19)13-26-17-7-3-6-16(10-17)25-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,22,24)
• InChIKey: LAHBWXAQGRNCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2485785
• LogD (pH = 7.4): 2.3378217
• Log P: 2.3391266
• 摩尔折射率: 100.1491 cm^3
• 极化性: 38.023575 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: 2.33
• LOG S: -4.16
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7