N-(furan-2-ylmethyl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-propylacetamide

• ChemBase编号: 743861
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)N(Cc1occc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1ncc(cc1=O)N1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C18H24N4O4/c1-2-5-21(13-16-4-3-8-26-16)18(24)14-22-17(23)11-15(12-19-22)20-6-9-25-10-7-20/h3-4,8,11-12H,2,5-7,9-10,13-14H2,1H3
• InChIKey: HFFWAMIZUZZWEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.550497
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16626883
• LogD (pH = 7.4): 0.1662689
• Log P: 0.1662689
• 摩尔折射率: 97.6026 cm^3
• 极化性: 36.31829 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 7