N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 643200
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CC(NC(=O)c2oc(cc2)COC)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O4/c1-25-12-17-6-7-18(26-17)20(24)21-15-10-19(23)22(11-15)16-8-13-4-2-3-5-14(13)9-16/h2-7,15-16H,8-12H2,1H3,(H,21,24)
• InChIKey: RPBYIDGKBUFSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.964741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2600242
• LogD (pH = 7.4): 1.2600242
• Log P: 1.2600243
• 摩尔折射率: 96.3168 cm^3
• 极化性: 36.665504 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.21
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4