1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

• ChemBase编号: 469645
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1cc2c(OCCO2)cc1)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H18N4O4/c1-10-18-12(9-15(21)19-10)4-5-17-16(22)20-11-2-3-13-14(8-11)24-7-6-23-13/h2-3,8-9H,4-7H2,1H3,(H2,17,20,22)(H,18,19,21)
• InChIKey: PJKJHXYTFCFAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000595
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7068796
• LogD (pH = 7.4): 1.7068819
• Log P: 1.7068927
• 摩尔折射率: 87.8247 cm^3
• 极化性: 32.74033 Å^3
• 极化表面积: 105.6 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: 3
• Log P: -0.07
• LOG S: -2.86
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 4