4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 535669
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C1(=O)N(CC(C1)NCc1n(ccn1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-21-11-9-19-17(21)13-20-16-12-18(23)22(14-16)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,9,11,16,20H,5,8,10,12-14H2,1H3
• InChIKey: XTNAEYBIMQGEMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.014282087
• LogD (pH = 7.4): 1.2695524
• Log P: 1.4113178
• 摩尔折射率: 90.5539 cm^3
• 极化性: 35.23472 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.03
• LOG S: -2.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7