1-[2-(3-chlorophenyl)ethyl]-4-[(furan-3-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 449859
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: N1(C(=O)CC(C1)NCc1cocc1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1cocc1
• InChI: InChI=1S/C17H19ClN2O2/c18-15-3-1-2-13(8-15)4-6-20-11-16(9-17(20)21)19-10-14-5-7-22-12-14/h1-3,5,7-8,12,16,19H,4,6,9-11H2
• InChIKey: FYLPSGVHHJTFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(furan-3-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(furan-3-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-[(3-furylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16771656
• LogD (pH = 7.4): 1.8951125
• Log P: 2.532667
• 摩尔折射率: 86.0926 cm^3
• 极化性: 33.548866 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -2.4
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6