2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 418486
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H18N6O3/c1-11-8-15(24)23(20-12(11)2)10-16(25)22(3)9-14-19-17(21-26-14)13-4-6-18-7-5-13/h4-8H,9-10H2,1-3H3
• InChIKey: VBMWFOFOFJEXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.565972
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4398291
• LogD (pH = 7.4): 0.44037125
• Log P: 0.44037816
• 摩尔折射率: 105.2013 cm^3
• 极化性: 35.467655 Å^3
• 极化表面积: 104.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.09
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5