N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase编号: 702196
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H18N6O3/c1-20(2)12-7-15(23)22(17-8-12)10-16(24)21(3)9-11-4-5-13-14(6-11)19-25-18-13/h4-8H,9-10H2,1-3H3
• InChIKey: XZMHRNWWDINPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.60302
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20478506
• LogD (pH = 7.4): -0.20478496
• Log P: -0.20478496
• 摩尔折射率: 92.9414 cm^3
• 极化性: 34.73353 Å^3
• 极化表面积: 95.14 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: 0.11
• LOG S: -3.1
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5