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

• ChemBase编号: 427025
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)cc(no1)CC(C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-11(2)7-14-8-16(24-20-14)18(22)21(5)10-15-13(4)17(23-6)12(3)9-19-15/h8-9,11H,7,10H2,1-6H3
• InChIKey: ALRNMCLXJMYCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6261643
• LogD (pH = 7.4): 2.519849
• Log P: 2.5767226
• 摩尔折射率: 93.0964 cm^3
• 极化性: 34.88549 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6