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

• ChemBase编号: 671656
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C1COc2c(N1Cc1ccc(o1)C(=O)N(C)C)nccc2
• InChI: InChI=1S/C15H15N3O4/c1-17(2)15(20)12-6-5-10(22-12)8-18-13(19)9-21-11-4-3-7-16-14(11)18/h3-7H,8-9H2,1-2H3
• InChIKey: DAZOWAAQBNKNRM-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0020947438
• LogD (pH = 7.4): -0.0018250174
• Log P: -0.0018215773
• 摩尔折射率: 77.8504 cm^3
• 极化性: 29.176311 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.38
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3