methyl 3-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase编号: 518968
• 分子式: C21H22ClNO4
• 平均质量: 387.85668
• 单一同位素质量: 387.12373587
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO4/c1-13-9-15-11-17(12-23-19(24)7-8-20(25)26-2)27-21(15)18(10-13)14-3-5-16(22)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: OCPFGKDMEWRANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• 别名: methyl 4-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.183225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6725411
• LogD (pH = 7.4): 3.6725411
• Log P: 3.6725411
• 摩尔折射率: 103.5392 cm^3
• 极化性: 41.54975 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.46
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6