4-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 420791
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-15-6-3-7-16-17(15)14(11-26-16)18(24)20-8-9-22-19(25)13-5-2-1-4-12(13)10-21-22/h1-2,4-5,10-11H,3,6-9H2,(H,20,24)
• InChIKey: RWRRFMZCBYDKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: 4-oxo-N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: 4-oxo-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3018202
• LogD (pH = 7.4): 1.3018199
• Log P: 1.3018203
• 摩尔折射率: 95.9519 cm^3
• 极化性: 34.731262 Å^3
• 极化表面积: 91.98 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: 0.77
• LOG S: -2.42
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 4