1-[2-(4-methoxyphenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 775509
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CC(C1)NCc1c(nc[nH]1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1[nH]cnc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-17(21-12-20-13)10-19-15-9-18(23)22(11-15)8-7-14-3-5-16(24-2)6-4-14/h3-6,12,15,19H,7-11H2,1-2H3,(H,20,21)
• InChIKey: FWYWAPDUCNSNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.060383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8810107
• LogD (pH = 7.4): 0.019800795
• Log P: 0.5636067
• 摩尔折射率: 92.6614 cm^3
• 极化性: 35.913742 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.95
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6