N,N-bis(furan-2-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 831017
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1occc1)Cc1occc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccco1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c25-21-12-18(17-6-2-1-3-7-17)13-23(21)16-22(26)24(14-19-8-4-10-27-19)15-20-9-5-11-28-20/h1-11,18H,12-16H2
• InChIKey: BPCYKEQMVYZLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(furan-2-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N,N-bis(furan-2-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N,N-bis(2-furylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.342129
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8306758
• LogD (pH = 7.4): 1.830676
• Log P: 1.830676
• 摩尔折射率: 103.4284 cm^3
• 极化性: 39.67489 Å^3
• 极化表面积: 66.9 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: 0
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 66.9 Å^2
• 可自由旋转的化学键: 7