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

• ChemBase编号: 486074
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC(=O)N(Cc1cccs1)Cc1ccco1)C
• InChI: InChI=1S/C18H20N4O3S/c1-20(2)14-9-17(23)22(19-10-14)13-18(24)21(11-15-5-3-7-25-15)12-16-6-4-8-26-16/h3-10H,11-13H2,1-2H3
• InChIKey: XPVXXBJGPPZVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(2-furylmethyl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.496691
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1427934
• LogD (pH = 7.4): 1.1427935
• Log P: 1.1427935
• 摩尔折射率: 100.758 cm^3
• 极化性: 37.22633 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: 0.21
• LOG S: -3.4
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7