2-[4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)morpholin-3-yl]-N-phenylacetamide

• ChemBase编号: 708975
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(C(=O)N2C(CC(=O)Nc3ccccc3)COCC2)c2c(oc1)CCCC2=O
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1coc2c1C(=O)CCC2)Nc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c24-17-7-4-8-18-20(17)16(13-28-18)21(26)23-9-10-27-12-15(23)11-19(25)22-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,22,25)
• InChIKey: OTVMMMXWBISPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)morpholin-3-yl]-N-phenylacetamide
• IUPAC传统名: 2-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)morpholin-3-yl]-N-phenylacetamide
• 别名: 2-{4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-morpholinyl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.074766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4740208
• LogD (pH = 7.4): 1.4740207
• Log P: 1.4740208
• 摩尔折射率: 103.5494 cm^3
• 极化性: 38.586964 Å^3
• 极化表面积: 88.85 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: 0.6
• LOG S: -2.5
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4