N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 381707
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCC1Oc2c(OC1)cccc2)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O4/c1-12-15(13(2)22-19(24)21-12)7-8-18(23)20-10-9-14-11-25-16-5-3-4-6-17(16)26-14/h3-6,14H,7-11H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: GAZFOKIEQKCDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.356927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6213202
• LogD (pH = 7.4): 1.6213266
• Log P: 1.6213272
• 摩尔折射率: 96.0417 cm^3
• 极化性: 37.027813 Å^3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.06
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6