N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 656570
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCc1ncnc(c1)O
• InChI: InChI=1S/C15H15N3O4/c19-14-7-10(17-9-18-14)5-6-16-15(20)13-8-21-11-3-1-2-4-12(11)22-13/h1-4,7,9,13H,5-6,8H2,(H,16,20)(H,17,18,19)
• InChIKey: AFYIDVGICJQCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.697664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0033879
• LogD (pH = 7.4): 1.0033693
• Log P: 1.003391
• 摩尔折射率: 77.3127 cm^3
• 极化性: 29.840796 Å^3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.91
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4