methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(furan-2-amido)benzoate

• ChemBase编号: 632161
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C19H22N2O5/c1-19(2,3)18(24)20-11-12-8-13(17(23)25-4)10-14(9-12)21-16(22)15-6-5-7-26-15/h5-10H,11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: MHUVNYHAASSTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(furan-2-amido)benzoate
• IUPAC传统名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(furan-2-amido)benzoate
• 别名: methyl 3-{[(2,2-dimethylpropanoyl)amino]methyl}-5-(2-furoylamino)benzoate

理论计算性质

JChem

• Acid pKa: 10.447453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8730009
• LogD (pH = 7.4): 2.8726358
• Log P: 2.8730056
• 摩尔折射率: 97.6273 cm^3
• 极化性: 36.52794 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.42
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6