2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 690349
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cc(c(cc1)OC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C17H23N3O5/c1-4-25-14-9-12(5-6-13(14)24-3)10-19(2)16(22)11-20-15(21)7-8-18-17(20)23/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,23)
• InChIKey: GNKTUSAEJSVODJ-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-ethoxy-4-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(3-ethoxy-4-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.113168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10520031
• LogD (pH = 7.4): -0.10520113
• Log P: -0.1052003
• 摩尔折射率: 90.63 cm^3
• 极化性: 34.915424 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.4
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7