N-benzyl-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 419876
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-22(2)17-11-19(25)24(21-12-17)15-20(26)23(14-18-9-6-10-27-18)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3
• InChIKey: PTFOLFAJVRONPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-benzyl-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.54525
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86378115
• LogD (pH = 7.4): 0.8637814
• Log P: 0.8637814
• 摩尔折射率: 105.1193 cm^3
• 极化性: 39.394737 Å^3
• 极化表面积: 65.45 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: 0.7
• LOG S: -2.5
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7