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

• ChemBase编号: 613315
• 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)NCc1ncc[nH]1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O2/c1-23-15-4-2-13(3-5-15)6-9-21-12-14(10-17(21)22)20-11-16-18-7-8-19-16/h2-5,7-8,14,20H,6,9-12H2,1H3,(H,18,19)
• InChIKey: WOVHFGIZKMRIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.772043
• LogD (pH = 7.4): 0.44538206
• Log P: 0.58540183
• 摩尔折射率: 87.5194 cm^3
• 极化性: 34.149864 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: -1.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6