3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 374669
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N(CC2Oc3c(C2)cccc3)C)CCC1=O
• Canonical SMILES: Clc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C24H27ClN2O3/c1-27(16-20-14-18-4-2-3-5-21(18)30-20)23(29)11-13-24(12-10-22(28)26-24)15-17-6-8-19(25)9-7-17/h2-9,20H,10-16H2,1H3,(H,26,28)
• InChIKey: OHGMMTKYISHJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.468956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4088771
• LogD (pH = 7.4): 3.4088771
• Log P: 3.4088774
• 摩尔折射率: 116.6767 cm^3
• 极化性: 45.521675 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7