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

• ChemBase编号: 629825
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)noc(c1)C(C)C
• Canonical SMILES: COCC(N(C(=O)c1noc(c1)C(C)C)C)c1ccccn1
• InChI: InChI=1S/C16H21N3O3/c1-11(2)15-9-13(18-22-15)16(20)19(3)14(10-21-4)12-7-5-6-8-17-12/h5-9,11,14H,10H2,1-4H3
• InChIKey: XJQKVNJWGLDPJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8495986
• LogD (pH = 7.4): 1.8617861
• Log P: 1.8619438
• 摩尔折射率: 82.8674 cm^3
• 极化性: 31.381979 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: 0.05
• LOG S: -1.47
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6