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

• ChemBase编号: 671585
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nnc(o1)Cn1c(=O)cc(cn1)N(Cc1ccccc1)C)c1occc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nnc(o1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-23(12-14-6-3-2-4-7-14)15-10-18(25)24(20-11-15)13-17-21-22-19(27-17)16-8-5-9-26-16/h2-11H,12-13H2,1H3
• InChIKey: YCSQCTIIOXMZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1908956
• LogD (pH = 7.4): 1.1908957
• Log P: 1.1908957
• 摩尔折射率: 111.5221 cm^3
• 极化性: 37.208916 Å^3
• 极化表面积: 87.97 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: 0.8
• LOG S: -2.53
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6