5,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 624365
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C16H16N4O3/c1-11-3-13(4-17-12(11)2)16(21)20(5-14-7-22-9-18-14)6-15-8-23-10-19-15/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: YOQJZILSOOKSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11942755
• LogD (pH = 7.4): 0.1929997
• Log P: 0.19403015
• 摩尔折射率: 82.0052 cm^3
• 极化性: 30.691906 Å^3
• 极化表面积: 85.26 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: 0
• Log P: -0.5
• LOG S: -2.36
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5