N-cyclopropyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-ethoxyphenyl)methyl]acetamide

• ChemBase编号: 501752
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CN1C(=O)CCNC1=O)C1CC1
• InChI: InChI=1S/C18H23N3O4/c1-2-25-15-7-3-13(4-8-15)11-20(14-5-6-14)17(23)12-21-16(22)9-10-19-18(21)24/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,19,24)
• InChIKey: HPVAHDCIEVHUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-ethoxyphenyl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(4-ethoxyphenyl)methyl]acetamide
• 别名: N-cyclopropyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(4-ethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.421994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5180355
• LogD (pH = 7.4): 0.5180351
• Log P: 0.51803553
• 摩尔折射率: 91.378 cm^3
• 极化性: 35.316456 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: -0.22
• LOG S: -2.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7