3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

• ChemBase编号: 534770
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1C(Cc2ccccc2)(CCC(=O)N(CC2Oc3c(C2)cccc3)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1Cc2c(O1)cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-26(17-20-15-19-9-5-6-10-21(19)29-20)23(28)12-14-24(13-11-22(27)25-24)16-18-7-3-2-4-8-18/h2-10,20H,11-17H2,1H3,(H,25,27)
• InChIKey: PBFDFCZWGNZJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• 别名: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.164821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8048325
• LogD (pH = 7.4): 2.8048327
• Log P: 2.8048327
• 摩尔折射率: 111.8719 cm^3
• 极化性: 43.654 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: 3.37
• LOG S: -3.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7