5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 569265
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCC1CCNCCOC)CCc1c(OC)cccc1
• Canonical SMILES: COCCNCCC1CCC(=O)N1CCc1ccccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-22-14-12-19-11-9-16-7-8-18(21)20(16)13-10-15-5-3-4-6-17(15)23-2/h3-6,16,19H,7-14H2,1-2H3
• InChIKey: BOQCWQGMNHUKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[2-(2-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9855117
• LogD (pH = 7.4): -1.0186933
• Log P: 1.2078778
• 摩尔折射率: 91.2889 cm^3
• 极化性: 35.799023 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8