5-tert-butyl-4-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 623540
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: O=C1COc2c(N1Cc1cc(oc1C(C)(C)C)C(=O)N)nccc2
• InChI: InChI=1S/C17H19N3O4/c1-17(2,3)14-10(7-12(24-14)15(18)22)8-20-13(21)9-23-11-5-4-6-19-16(11)20/h4-7H,8-9H2,1-3H3,(H2,18,22)
• InChIKey: KCENAPBUZSUSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0955989
• LogD (pH = 7.4): 1.0958792
• Log P: 1.0958825
• 摩尔折射率: 86.7229 cm^3
• 极化性: 32.758236 Å^3
• 极化表面积: 98.66 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: 0.8
• LOG S: -2.29
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4