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

• ChemBase编号: 788808
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-3-16-11-15(9-10-20-16)19(23)22(2)13-17-12-18(21-24-17)14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3
• InChIKey: YVDIWTAKWXZYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9175856
• LogD (pH = 7.4): 2.92744
• Log P: 2.9275672
• 摩尔折射率: 92.6876 cm^3
• 极化性: 36.08085 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.75
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5