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

• ChemBase编号: 494783
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-13-9-15-11-17(12-22-19(23)7-8-24-2)25-20(15)18(10-13)14-3-5-16(21)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: MOPRLWUJGDSGFP-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-methoxypropanamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.247536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7646756
• LogD (pH = 7.4): 3.7646756
• Log P: 3.7646756
• 摩尔折射率: 99.0296 cm^3
• 极化性: 39.6338 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 4.6
• LOG S: -5.65
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5