5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 635695
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1c(N2CC(CNC(=O)c3oc(cc3)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccc(o1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N4O4/c1-19-14(21)7-12(9-18-19)20-6-5-11(10-20)8-17-16(22)13-3-4-15(23-2)24-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,17,22)
• InChIKey: IAKNXAKDXGZYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}furan-2-carboxamide
• 别名: 5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.00679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46402
• LogD (pH = 7.4): -0.46401966
• Log P: -0.46401957
• 摩尔折射率: 88.2735 cm^3
• 极化性: 32.452484 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.4
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5