N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 860394
• 分子式: C15H20ClN5O2
• 平均质量: 337.8046
• 单一同位素质量: 337.13055259
• SMILES: C1(C(=O)NC2CCN(c3nnc(cc3)Cl)CC2)ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C15H20ClN5O2/c1-2-10-9-12(23-20-10)15(22)17-11-5-7-21(8-6-11)14-4-3-13(16)18-19-14/h3-4,11-12H,2,5-9H2,1H3,(H,17,22)
• InChIKey: USZFMUDWCRJBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-ethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3724624
• LogD (pH = 7.4): 1.3783585
• Log P: 1.3784343
• 摩尔折射率: 89.6504 cm^3
• 极化性: 33.13985 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.62
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 4