3,6-dimethyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 507492
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c12c(onc2C)nc(cc1C(=O)NCCn1nc(ccc1=O)c1ccccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCCn1nc(ccc1=O)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O3/c1-13-12-16(19-14(2)25-29-21(19)23-13)20(28)22-10-11-26-18(27)9-8-17(24-26)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,22,28)
• InChIKey: MARDKQJSBHUPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.961389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2555474
• LogD (pH = 7.4): 1.255549
• Log P: 1.2555491
• 摩尔折射率: 108.4126 cm^3
• 极化性: 40.257 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.8
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5