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

• ChemBase编号: 399579
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(C(=O)NC(c2ncccc2C)C2CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C15H17N3O2/c1-9-4-3-7-16-13(9)14(11-5-6-11)17-15(19)12-8-10(2)18-20-12/h3-4,7-8,11,14H,5-6H2,1-2H3,(H,17,19)
• InChIKey: HVUCNKRKKXFQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.49365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5113317
• LogD (pH = 7.4): 1.5570571
• Log P: 1.5577064
• 摩尔折射率: 74.6061 cm^3
• 极化性: 28.033192 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.52
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4