N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 768897
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC(c1cc2c(OCCO2)cc1)C)CC(C)C
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)NC(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C19H23N3O4/c1-11(2)8-14-10-15(22-19(24)21-14)18(23)20-12(3)13-4-5-16-17(9-13)26-7-6-25-16/h4-5,9-12H,6-8H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: QGJLBWNPJQRAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0963311
• LogD (pH = 7.4): 2.0940902
• Log P: 2.0963597
• 摩尔折射率: 97.5506 cm^3
• 极化性: 37.092777 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: 2.46
• LOG S: -3.91
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5