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

• ChemBase编号: 786047
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CN1C(=O)CCNC1=O)CC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-13(2)10-20(11-14-5-4-6-15(9-14)25-3)17(23)12-21-16(22)7-8-19-18(21)24/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,19,24)
• InChIKey: SIICJSOYUPWBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-isobutyl-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.440737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9399662
• LogD (pH = 7.4): 0.9399658
• Log P: 0.9399662
• 摩尔折射率: 93.1624 cm^3
• 极化性: 36.03407 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: 0.29
• LOG S: -3.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7