2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 767051
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H17N3O4/c1-10-6-16(21)19-14(18-10)4-5-17-15(20)8-11-2-3-12-13(7-11)23-9-22-12/h2-3,6-7H,4-5,8-9H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: GXASQLLUJSKYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.247034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28221065
• LogD (pH = 7.4): 0.27686208
• Log P: 0.28229153
• 摩尔折射率: 83.1605 cm^3
• 极化性: 31.591484 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.07
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5