N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 383234
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)c(N2CCOCC2)nccc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-13-11-14(24-19-13)12-20(2)17(22)15-5-4-6-18-16(15)21-7-9-23-10-8-21/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: WTRMRKTYHPTXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2478547
• LogD (pH = 7.4): 1.3765556
• Log P: 1.3784924
• 摩尔折射率: 91.74 cm^3
• 极化性: 33.644104 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.42
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5