2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[3-(3-methylphenoxy)propyl]acetamide

• ChemBase编号: 455659
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CCCOc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-13-5-3-6-14(11-13)24-10-4-9-19(2)16(22)12-20-15(21)7-8-18-17(20)23/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,23)
• InChIKey: FBSKBDGTRKXFPZ-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-[3-(3-methylphenoxy)propyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[3-(3-methylphenoxy)propyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[3-(3-methylphenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.365015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3462919
• LogD (pH = 7.4): 0.34629142
• Log P: 0.3462919
• 摩尔折射率: 88.8012 cm^3
• 极化性: 34.130856 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.77
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7