N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(dimethylamino)-N-methylpyridine-3-carboxamide

• ChemBase编号: 451592
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c12c(non1)ccc(c2)CN(C(=O)c1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N(C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H17N5O2/c1-20(2)15-7-5-12(9-17-15)16(22)21(3)10-11-4-6-13-14(8-11)19-23-18-13/h4-9H,10H2,1-3H3
• InChIKey: UQIPHCDSPKAFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(dimethylamino)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(dimethylamino)-N-methylpyridine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(dimethylamino)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7300696
• LogD (pH = 7.4): 1.8291296
• Log P: 1.830563
• 摩尔折射率: 88.2044 cm^3
• 极化性: 33.004932 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.76
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4