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

• ChemBase编号: 741726
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCN1c2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H22N4O3/c1-19-14(16(23)20(2)17(19)24)11-15(22)18-8-10-21-9-7-12-5-3-4-6-13(12)21/h3-6,14H,7-11H2,1-2H3,(H,18,22)
• InChIKey: WYQPNEFCQLXWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28313428
• LogD (pH = 7.4): 0.29037747
• Log P: 0.2904707
• 摩尔折射率: 89.9149 cm^3
• 极化性: 33.859047 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.35
• LOG S: -2.76
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5