N-(diethyl-1,2-oxazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 760426
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(c(no1)CC)CC)NC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: CCc1c(onc1CC)NC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O3/c1-3-13-14(4-2)20-25-17(13)19-15(23)11-22-16(24)9-12(10-18-22)21-7-5-6-8-21/h9-10H,3-8,11H2,1-2H3,(H,19,23)
• InChIKey: QEMAUHBCYZILHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diethyl-1,2-oxazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(diethyl-1,2-oxazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(3,4-diethyl-5-isoxazolyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.065062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1640235
• LogD (pH = 7.4): 1.155316
• Log P: 1.1641415
• 摩尔折射率: 96.0106 cm^3
• 极化性: 34.5875 Å^3
• 极化表面积: 91.04 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: 1
• Log P: 0.01
• LOG S: -3.03
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6