3,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1,2-oxazole-4-sulfonamide

• ChemBase编号: 852480
• 分子式: C16H23N5O5S
• 平均质量: 397.44932
• 单一同位素质量: 397.14198986
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=c1cc(cnn1C)N1CCOC(C1)CCNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H23N5O5S/c1-11-16(12(2)26-19-11)27(23,24)18-5-4-14-10-21(6-7-25-14)13-8-15(22)20(3)17-9-13/h8-9,14,18H,4-7,10H2,1-3H3
• InChIKey: GYXMGQVXQWPSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.359185
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1700768
• LogD (pH = 7.4): -1.2094016
• Log P: -1.1695427
• 摩尔折射率: 100.4887 cm^3
• 极化性: 37.645412 Å^3
• 极化表面积: 117.34 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: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.19
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5