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

• ChemBase编号: 507373
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C12H17N5O3/c1-16(2)9-6-12(18)17(13-7-9)8-11-14-10(15-20-11)4-5-19-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: SMZLCOUUNHGIRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.02928416
• LogD (pH = 7.4): -0.029284004
• Log P: -0.029284002
• 摩尔折射率: 74.8847 cm^3
• 极化性: 26.694304 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -1.95
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6