N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 525884
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O3/c1-14-17(15(2)27-22-14)7-6-8-20-18(25)13-24-19(26)11-16(12-21-24)23-9-4-3-5-10-23/h11-12H,3-10,13H2,1-2H3,(H,20,25)
• InChIKey: BRGSHGRNHXWHFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.914757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5005349
• LogD (pH = 7.4): 0.5005885
• Log P: 0.5005892
• 摩尔折射率: 104.6491 cm^3
• 极化性: 38.25603 Å^3
• 极化表面积: 91.04 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: 1
• Log P: -0.47
• LOG S: -2.83
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7