N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 836896
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C14H13N5O3/c1-18(14(21)11-5-6-13(20)19(2)15-11)8-9-3-4-10-12(7-9)17-22-16-10/h3-7H,8H2,1-2H3
• InChIKey: SRKXFRYQTQCHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6012779
• LogD (pH = 7.4): 0.6012779
• Log P: 0.6012779
• 摩尔折射率: 79.434 cm^3
• 极化性: 29.915236 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.38
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3