N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,5,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 385506
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(C)c(n(c1=O)C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H18N4O3/c1-10-7-13(17(23)21(4)11(10)2)16(22)20(3)9-12-5-6-14-15(8-12)19-24-18-14/h5-8H,9H2,1-4H3
• InChIKey: DDXTWQGLYXNQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,5,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,5,6-tetramethyl-2-oxopyridine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,5,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9881201
• LogD (pH = 7.4): 0.9881204
• Log P: 0.9881204
• 摩尔折射率: 91.4224 cm^3
• 极化性: 34.436745 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.57
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3