N-(furan-2-ylmethyl)-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}acetamide

• ChemBase编号: 418156
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(CCc1ccccc1)C)NCc1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-23(10-9-16-6-3-2-4-7-16)17-12-20(26)24(22-13-17)15-19(25)21-14-18-8-5-11-27-18/h2-8,11-13H,9-10,14-15H2,1H3,(H,21,25)
• InChIKey: PEEVHPVIQBVTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}acetamide
• 别名: N-(2-furylmethyl)-2-[4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1(6H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.015711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2948971
• LogD (pH = 7.4): 1.2948964
• Log P: 1.2948972
• 摩尔折射率: 103.7264 cm^3
• 极化性: 38.448864 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8