N-benzyl-N-butyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 324317
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1C(Cc2occc2)(CCC(=O)N(Cc2ccccc2)CCCC)CCC1=O
• Canonical SMILES: CCCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccco1)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-2-3-15-25(18-19-8-5-4-6-9-19)22(27)12-14-23(13-11-21(26)24-23)17-20-10-7-16-28-20/h4-10,16H,2-3,11-15,17-18H2,1H3,(H,24,26)
• InChIKey: NVYOFDMLUILZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-butyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-benzyl-N-butyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-benzyl-N-butyl-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.125093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9410446
• LogD (pH = 7.4): 2.9410448
• Log P: 2.9410448
• 摩尔折射率: 109.3274 cm^3
• 极化性: 42.41028 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.89
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8