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

• ChemBase编号: 399322
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-3-16-20-21-17(25-16)13-23-18(24)11-15(12-19-23)22(2)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10,13H2,1-2H3
• InChIKey: JGQVHCFVAXAPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2181402
• LogD (pH = 7.4): 1.2181406
• Log P: 1.2181406
• 摩尔折射率: 97.8522 cm^3
• 极化性: 35.410404 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7