N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 523973
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-3-4-17-13-18(23-26-17)20(24)22-19(15-9-11-21-12-10-15)14-5-7-16(25-2)8-6-14/h5-13,19H,3-4H2,1-2H3,(H,22,24)
• InChIKey: KMXMIBXTJVWPOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9916985
• LogD (pH = 7.4): 3.096414
• Log P: 3.0979798
• 摩尔折射率: 98.5795 cm^3
• 极化性: 37.2473 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.85
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7