N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 559084
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(noc(c1)CCC)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C16H21N3O3/c1-5-6-12-8-14(19-22-12)15(20)17-9-13-10(2)7-11(3)18-16(13)21-4/h7-8H,5-6,9H2,1-4H3,(H,17,20)
• InChIKey: UBDOZYXSFWBMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.78224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5264611
• LogD (pH = 7.4): 2.5526428
• Log P: 2.5529888
• 摩尔折射率: 84.2429 cm^3
• 极化性: 31.221315 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: 2.36
• LOG S: -3.43
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6