1-[2-(3-chlorophenyl)ethyl]-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 712086
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)CC(C1)NCc1cc(O)ccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: Oc1cccc(c1)CNC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O2/c20-16-5-1-3-14(9-16)7-8-22-13-17(11-19(22)24)21-12-15-4-2-6-18(23)10-15/h1-6,9-10,17,21,23H,7-8,11-13H2
• InChIKey: XTDRRGLTGYLTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-[(3-hydroxybenzyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.451039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51992625
• LogD (pH = 7.4): 2.24576
• Log P: 2.8842642
• 摩尔折射率: 95.5601 cm^3
• 极化性: 37.280262 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.85
• LOG S: -3.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6