2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide

• ChemBase编号: 336936
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCn1ccc2c1cccc2)C)C)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-19(10-11-22-9-8-13-6-4-5-7-14(13)22)16(23)12-15-17(24)21(3)18(25)20(15)2/h4-9,15H,10-12H2,1-3H3
• InChIKey: QCFYJWRYZFFIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(indol-1-yl)ethyl]-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.188364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6886524
• LogD (pH = 7.4): 0.6886524
• Log P: 0.68865246
• 摩尔折射率: 93.0566 cm^3
• 极化性: 36.842815 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.17
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5