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

• ChemBase编号: 643512
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(ncc1)NC)C)c1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O2/c1-19-17-10-14(8-9-20-17)18(23)22(2)12-15-11-16(21-24-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,20)
• InChIKey: OVQUXYINLOQZIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.5
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0747912
• LogD (pH = 7.4): 2.1616597
• Log P: 2.1628969
• 摩尔折射率: 93.9765 cm^3
• 极化性: 35.45092 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4