N-(2-methyl-1-benzofuran-7-yl)-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 399100
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1oc(c2)C)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C19H21N5O3/c1-13-9-14-3-2-4-16(19(14)27-13)22-17(25)12-24-18(26)10-15(11-21-24)23-7-5-20-6-8-23/h2-4,9-11,20H,5-8,12H2,1H3,(H,22,25)
• InChIKey: ZZBAIDFXGRNSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-7-yl)-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-7-yl)-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2-methyl-1-benzofuran-7-yl)-2-[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.289016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6877851
• LogD (pH = 7.4): -1.1972172
• Log P: 0.33736798
• 摩尔折射率: 103.6599 cm^3
• 极化性: 38.989063 Å^3
• 极化表面积: 90.18 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: 2
• Log P: -0.26
• LOG S: -2.97
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 4