5-[2-(benzylamino)ethyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 428262
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CCC1CCNCc1ccccc1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1C(CCNCc2ccccc2)CCC1=O
• InChI: InChI=1S/C19H24N2O2/c1-15-7-9-18(23-15)14-21-17(8-10-19(21)22)11-12-20-13-16-5-3-2-4-6-16/h2-7,9,17,20H,8,10-14H2,1H3
• InChIKey: HXOVNUZUPKFNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzylamino)ethyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[2-(benzylamino)ethyl]-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-one
• 别名: 5-[2-(benzylamino)ethyl]-1-[(5-methyl-2-furyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.087391
• LogD (pH = 7.4): -0.1369826
• Log P: 2.1081443
• 摩尔折射率: 91.1804 cm^3
• 极化性: 35.286205 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.58
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7