2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 707478
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C1(=O)N(c2c(C(=O)NCc3c4[nH]c(c(c4cc(c3)C)C)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C24H26N4O3/c1-4-19-15(3)18-12-14(2)11-16(22(18)26-19)13-25-23(30)17-7-5-6-8-20(17)28-10-9-21(29)27-24(28)31/h5-8,11-12,26H,4,9-10,13H2,1-3H3,(H,25,30)(H,27,29,31)
• InChIKey: ZOQBNSZLRAWGTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.123738
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3149037
• LogD (pH = 7.4): 3.3148236
• Log P: 3.3149047
• 摩尔折射率: 119.8501 cm^3
• 极化性: 45.963795 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: 2.04
• LOG S: -3.99
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5