3,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 851291
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ncccc2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-12-16(13(2)24-20-12)17(22)19-11-15(14-5-3-4-6-18-14)21-7-9-23-10-8-21/h3-6,15H,7-11H2,1-2H3,(H,19,22)
• InChIKey: CXLQWCDKHLUNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.317366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29933134
• LogD (pH = 7.4): 0.34282726
• Log P: 0.343412
• 摩尔折射率: 89.9887 cm^3
• 极化性: 33.947697 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.76
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5