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

• ChemBase编号: 700945
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C20H26N4O3/c1-6-15-12(3)14-8-11(2)7-13(18(14)22-15)10-21-17(25)9-16-19(26)24(5)20(27)23(16)4/h7-8,16,22H,6,9-10H2,1-5H3,(H,21,25)
• InChIKey: DBQLWDSLWSDYPO-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-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1945305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.912979
• LogD (pH = 7.4): 1.912979
• Log P: 1.912979
• 摩尔折射率: 103.5429 cm^3
• 极化性: 40.285885 Å^3
• 极化表面积: 85.51 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: 2
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5