5-[benzyl(methyl)amino]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 652396
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(Cn2c(=O)cc(cn2)N(Cc2ccccc2)C)onc1c1ccccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1onc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-25(14-16-8-4-2-5-9-16)18-12-20(27)26(22-13-18)15-19-23-21(24-28-19)17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
• InChIKey: VXMNERKXLHIPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5786855
• LogD (pH = 7.4): 3.578686
• Log P: 3.578686
• 摩尔折射率: 119.1312 cm^3
• 极化性: 40.29633 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6