N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 628189
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N4O4/c1-19(2)12-6-16(22)20(18-8-12)9-15(21)17-7-11-3-4-13-14(5-11)24-10-23-13/h3-6,8H,7,9-10H2,1-2H3,(H,17,21)
• InChIKey: VDUVSVVIRYTSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.711202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15525031
• LogD (pH = 7.4): -0.15525027
• Log P: -0.15525024
• 摩尔折射率: 87.7348 cm^3
• 极化性: 32.74594 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.29
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5