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

• ChemBase编号: 566126
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)CCNC(=O)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl)CCNC(=O)C
• InChI: InChI=1S/C21H23ClN2O3/c1-13-9-16-11-18(12-24-20(26)7-8-23-14(2)25)27-21(16)19(10-13)15-3-5-17(22)6-4-15/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: ZRIDXQUUGMGIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.115947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8335137
• LogD (pH = 7.4): 2.8335137
• Log P: 2.8335137
• 摩尔折射率: 105.3797 cm^3
• 极化性: 41.991394 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.76
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6