4-[(1H-imidazol-4-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 820883
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O2/c1-23-16-4-2-13(3-5-16)6-7-21-11-14(8-17(21)22)19-10-15-9-18-12-20-15/h2-5,9,12,14,19H,6-8,10-11H2,1H3,(H,18,20)
• InChIKey: VGLZEIWLKTUDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-imidazol-4-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(1H-imidazol-4-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(1H-imidazol-4-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.911479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1862963
• LogD (pH = 7.4): 0.27496237
• Log P: 0.59370726
• 摩尔折射率: 87.6702 cm^3
• 极化性: 34.149082 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: 1.73
• LOG S: -1.36
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6