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

• ChemBase编号: 455639
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C1(=O)N(c2c(C(=O)NCc3cc4c(c([nH]c4cc3)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O3/c1-13-14(2)24-18-8-7-15(11-17(13)18)12-23-21(28)16-5-3-4-6-19(16)26-10-9-20(27)25-22(26)29/h3-8,11,24H,9-10,12H2,1-2H3,(H,23,28)(H,25,27,29)
• InChIKey: YDNCPXUPRFKFKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.123746
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.27896
• LogD (pH = 7.4): 2.27888
• Log P: 2.278961
• 摩尔折射率: 110.2849 cm^3
• 极化性: 42.358612 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.94
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4