2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 682117
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1C(=O)NC(C1=O)(C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-6-15-12(3)14-8-11(2)7-13(17(14)22-15)9-21-16(25)10-24-18(26)20(4,5)23-19(24)27/h7-8,22H,6,9-10H2,1-5H3,(H,21,25)(H,23,27)
• InChIKey: IUXFQCZGXSDKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.523636
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2418637
• LogD (pH = 7.4): 2.2418318
• Log P: 2.2418642
• 摩尔折射率: 103.4087 cm^3
• 极化性: 40.285885 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5