methyl 4-{5-chloro-2-[(2-acetamido-3-methylbutanamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate

• ChemBase编号: 366548
• 分子式: C24H27ClN2O5
• 平均质量: 458.93458
• 单一同位素质量: 458.16084965
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C24H27ClN2O5/c1-13(2)21(27-14(3)28)23(29)26-12-19-10-17-9-18(25)11-20(22(17)32-19)15-5-7-16(8-6-15)24(30)31-4/h5-9,11,13,19,21H,10,12H2,1-4H3,(H,26,29)(H,27,28)
• InChIKey: UGNWJJRQTWXLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-chloro-2-[(2-acetamido-3-methylbutanamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC传统名: methyl 4-{5-chloro-2-[(2-acetamido-3-methylbutanamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• 别名: methyl 4-(2-{[(N-acetylvalyl)amino]methyl}-5-chloro-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 12.249057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5428162
• LogD (pH = 7.4): 3.5428107
• Log P: 3.5428162
• 摩尔折射率: 121.1539 cm^3
• 极化性: 48.34298 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.27
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6