3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide

• ChemBase编号: 513459
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(onc1C)C)CCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H20N4O3/c1-11-14(12(2)23-20-11)5-6-15(21)18-8-9-19-16(22)13-4-3-7-17-10-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: LQVCDQODOXNMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]propanamide
• 别名: N-(2-{[3-(3,5-dimethylisoxazol-4-yl)propanoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.784134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17901738
• LogD (pH = 7.4): -0.1739276
• Log P: -0.17386208
• 摩尔折射率: 85.7759 cm^3
• 极化性: 31.840626 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.77
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7