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

• ChemBase编号: 348442
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: O=C(CCC(=O)N(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-14-10-16-12-18(13-24-20(26)8-9-21(27)25(2)3)28-22(16)19(11-14)15-4-6-17(23)7-5-15/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,26)
• InChIKey: GPJGDVKCUYPFHM-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}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide
• 别名: N'-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.3261595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1670566
• LogD (pH = 7.4): 3.1670566
• Log P: 3.1670566
• 摩尔折射率: 110.3857 cm^3
• 极化性: 43.832905 Å^3
• 极化表面积: 58.64 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: 4.34
• LOG S: -5.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6