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

• ChemBase编号: 429738
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1ccncc1C)C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)7-14-8-15(21-18-14)16(20)19(4)10-13-5-6-17-9-12(13)3/h5-6,8-9,11H,7,10H2,1-4H3
• InChIKey: IJAFBXSFEUDJPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8639063
• LogD (pH = 7.4): 2.1341443
• Log P: 2.1395006
• 摩尔折射率: 82.1142 cm^3
• 极化性: 30.588692 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5