N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]acetamide

• ChemBase编号: 344301
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C19H20N2O5/c1-11-6-7-15(25-2)13(8-11)21-17(23)9-20-19(24)12-10-26-16-5-3-4-14(22)18(12)16/h6-8,10H,3-5,9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: FWFHINZMYHHTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)formamido]acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)formamido]acetamide
• 别名: N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.988771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5278153
• LogD (pH = 7.4): 1.527805
• Log P: 1.5278156
• 摩尔折射率: 96.713 cm^3
• 极化性: 35.550373 Å^3
• 极化表面积: 97.64 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: 2
• Log P: 1.43
• LOG S: -3.02
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 5