2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 576953
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-13-11-14-5-3-4-6-15(14)21(13)10-9-20(2)17(24)12-22-16(23)7-8-19-18(22)25/h3-6,11H,7-10,12H2,1-2H3,(H,19,25)
• InChIKey: WCQNVWINWLOERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.517007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4525814
• LogD (pH = 7.4): 0.45258108
• Log P: 0.4525814
• 摩尔折射率: 93.5643 cm^3
• 极化性: 36.76424 Å^3
• 极化表面积: 74.65 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: 0.03
• LOG S: -3.03
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5