5-(2-{2-[(dimethylsulfamoyl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 750857
• 分子式: C13H23N5O4S
• 平均质量: 345.41782
• 单一同位素质量: 345.14707524
• SMILES: S(=O)(=O)(N(C)C)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H23N5O4S/c1-16(2)23(20,21)15-5-4-12-10-18(6-7-22-12)11-8-13(19)17(3)14-9-11/h8-9,12,15H,4-7,10H2,1-3H3
• InChIKey: LKFJTXUAEYFAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(dimethylsulfamoyl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(dimethylsulfamoyl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: N,N-dimethyl-N'-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.690231
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9882507
• LogD (pH = 7.4): -1.9882677
• Log P: -1.9882479
• 摩尔折射率: 87.7246 cm^3
• 极化性: 33.704144 Å^3
• 极化表面积: 94.55 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: 1
• Log P: -1.18
• LOG S: -2.02
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4