2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 688678
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C13H17N5O3S/c1-22-9-11-15-12(21-16-11)8-18-13(19)6-10(7-14-18)17-2-4-20-5-3-17/h6-7H,2-5,8-9H2,1H3
• InChIKey: CVRDXLMOKSBLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(4-morpholinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2686387
• LogD (pH = 7.4): 0.26863882
• Log P: 0.26863882
• 摩尔折射率: 85.2866 cm^3
• 极化性: 30.948704 Å^3
• 极化表面积: 84.06 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.97
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5