N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 736001
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(cc(o1)CN(C(=O)CCc1n[nH]c(=O)cc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H18N4O3/c1-22(18(24)10-8-14-7-9-17(23)20-19-14)12-15-11-16(21-25-15)13-5-3-2-4-6-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,23)
• InChIKey: BLDKTNHISIXXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2104657
• LogD (pH = 7.4): 1.2101665
• Log P: 1.21047
• 摩尔折射率: 93.6426 cm^3
• 极化性: 36.00955 Å^3
• 极化表面积: 87.8 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: -0.18
• LOG S: -2.82
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6