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

• ChemBase编号: 597985
• 分子式: C19H21ClN6O2
• 平均质量: 400.86204
• 单一同位素质量: 400.14145162
• SMILES: c1(nc(Cn2c(=O)cc(cn2)N2CCN(CCC2)C)on1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN6O2/c1-24-7-4-8-25(10-9-24)14-11-18(27)26(21-12-14)13-17-22-19(23-28-17)15-5-2-3-6-16(15)20/h2-3,5-6,11-12H,4,7-10,13H2,1H3
• InChIKey: MKJHSNQXQHWUFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.86645246
• LogD (pH = 7.4): 0.8360698
• Log P: 2.3174305
• 摩尔折射率: 120.2389 cm^3
• 极化性: 40.792225 Å^3
• 极化表面积: 78.07 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.35
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4