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

• ChemBase编号: 700630
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C17H24N2O4/c1-2-19-8-9-22-12(10-19)6-7-18-17(21)13-11-23-15-5-3-4-14(20)16(13)15/h11-12H,2-10H2,1H3,(H,18,21)
• InChIKey: IFMODFABVYJTEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7501063
• LogD (pH = 7.4): 0.4457512
• Log P: 0.536459
• 摩尔折射率: 87.2245 cm^3
• 极化性: 32.99028 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.94
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5