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

• ChemBase编号: 645092
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C16H24N6O3/c1-20-5-3-6-21(8-7-20)13-10-16(23)22(17-11-13)12-15-18-14(19-25-15)4-9-24-2/h10-11H,3-9,12H2,1-2H3
• InChIKey: JYAAPUKBNIPGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.3127697
• LogD (pH = 7.4): -1.6102474
• Log P: -0.12888673
• 摩尔折射率: 95.8002 cm^3
• 极化性: 34.816727 Å^3
• 极化表面积: 87.3 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: 7
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.63
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6