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

• ChemBase编号: 319315
• 分子式: C20H20ClNO2
• 平均质量: 341.8313
• 单一同位素质量: 341.11825657
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClNO2/c1-12-8-15-10-17(11-22-20(23)14-2-3-14)24-19(15)18(9-12)13-4-6-16(21)7-5-13/h4-9,14,17H,2-3,10-11H2,1H3,(H,22,23)
• InChIKey: DFSLYVVSZWOQST-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.218678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4815807
• LogD (pH = 7.4): 4.4815807
• Log P: 4.4815807
• 摩尔折射率: 95.276 cm^3
• 极化性: 38.218758 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.24
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4