N,N-dimethyl-5-[(1-oxo-1,2-dihydrophthalazin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 572357
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H15N3O3/c1-18(2)16(21)14-8-7-12(22-14)10-19-15(20)13-6-4-3-5-11(13)9-17-19/h3-9H,10H2,1-2H3
• InChIKey: BVOQHWJUPOOVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(1-oxo-1,2-dihydrophthalazin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(1-oxophthalazin-2-yl)methyl]furan-2-carboxamide
• 别名: N,N-dimethyl-5-[(1-oxophthalazin-2(1H)-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2162783
• LogD (pH = 7.4): 1.2162783
• Log P: 1.2162783
• 摩尔折射率: 82.827 cm^3
• 极化性: 29.849894 Å^3
• 极化表面积: 66.12 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.85
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3