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

• ChemBase编号: 391180
• 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(C)(C)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O4/c1-19(2,3)16-10-13(21-18(24)22-16)17(23)20-9-8-12-11-25-14-6-4-5-7-15(14)26-12/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: HNLFXGZJFSFSIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5666685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8878144
• LogD (pH = 7.4): 1.862882
• Log P: 1.8881452
• 摩尔折射率: 96.8639 cm^3
• 极化性: 37.097797 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: 0.51
• LOG S: -2.24
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5