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

• ChemBase编号: 597467
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-13-9-15-11-17(12-23-21(24)19-3-2-8-25-19)26-20(15)18(10-13)14-4-6-16(22)7-5-14/h4-7,9-10,17,19H,2-3,8,11-12H2,1H3,(H,23,24)
• InChIKey: KWLFBHKNEMQRJC-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}oxolane-2-carboxamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.84784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1454167
• LogD (pH = 7.4): 4.1454163
• Log P: 4.1454167
• 摩尔折射率: 101.6165 cm^3
• 极化性: 40.74634 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.34
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4