N-(2-methylphenyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)morpholine-2-carboxamide

• ChemBase编号: 743416
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(C(=O)Nc2c(C)cccc2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1coc2c1C(=O)CCC2)Nc1ccccc1C
• InChI: InChI=1S/C21H22N2O5/c1-13-5-2-3-6-15(13)22-20(25)18-11-23(9-10-27-18)21(26)14-12-28-17-8-4-7-16(24)19(14)17/h2-3,5-6,12,18H,4,7-11H2,1H3,(H,22,25)
• InChIKey: MCCHILQKNUPSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.910366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9026186
• LogD (pH = 7.4): 1.9026175
• Log P: 1.9026188
• 摩尔折射率: 103.9663 cm^3
• 极化性: 38.512978 Å^3
• 极化表面积: 88.85 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: 1
• Log P: 1.08
• LOG S: -2.91
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3