N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide

• ChemBase编号: 705367
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1C(Cc2occc2)(CCC(=O)N(CC2Oc3c(C2)cccc3)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1Cc2c(O1)cccc2)C)Cc1ccco1
• InChI: InChI=1S/C22H26N2O4/c1-24(15-18-13-16-5-2-3-7-19(16)28-18)21(26)9-11-22(10-8-20(25)23-22)14-17-6-4-12-27-17/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,25)
• InChIKey: RFHKRNSSBWLFIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6363776
• LogD (pH = 7.4): 1.6363777
• Log P: 1.6363779
• 摩尔折射率: 104.3732 cm^3
• 极化性: 40.532825 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.83
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7