2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 763896
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H27N5O4/c25-17-12-16(21-6-2-1-3-7-21)13-20-24(17)14-18(26)22-8-4-15(5-9-22)23-10-11-28-19(23)27/h12-13,15H,1-11,14H2
• InChIKey: KDCTYZNRWAJXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.614822
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7274481
• LogD (pH = 7.4): -0.727448
• Log P: -0.727448
• 摩尔折射率: 103.7709 cm^3
• 极化性: 38.85236 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.26
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4