N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 345402
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H20N4O3/c1-13-8-14-9-15(4-5-17(14)26-13)21-18(24)12-23-19(25)10-16(11-20-23)22-6-2-3-7-22/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,24)
• InChIKey: RXNUJGHOIHDPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2-methyl-1-benzofuran-5-yl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.683562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2790934
• LogD (pH = 7.4): 1.2790712
• Log P: 1.2790939
• 摩尔折射率: 100.4455 cm^3
• 极化性: 37.456455 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4