2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-[1-(furan-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 642414
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)N(C(c1occc1)C)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-16(19-10-7-11-28-19)24(3)21(27)15-25-20(26)12-18(13-22-25)23(2)14-17-8-5-4-6-9-17/h4-13,16H,14-15H2,1-3H3
• InChIKey: XLGMTFCGGPPQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-[1-(furan-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-[1-(furan-2-yl)ethyl]-N-methylacetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-[1-(2-furyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.553315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.646487
• LogD (pH = 7.4): 1.6464871
• Log P: 1.6464871
• 摩尔折射率: 108.2869 cm^3
• 极化性: 40.359013 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.8
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7