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

• ChemBase编号: 345517
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cc(no1)C(C)C)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-13(2)17-12-18(26-23-17)20(24)22-19(15-8-10-21-11-9-15)14-4-6-16(25-3)7-5-14/h4-13,19H,1-3H3,(H,22,24)
• InChIKey: QWNNDDZFBJBMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.54197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7340882
• LogD (pH = 7.4): 2.8387802
• Log P: 2.8403707
• 摩尔折射率: 98.3472 cm^3
• 极化性: 37.24457 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.52
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6