3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 348567
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(cc2c(cc1C)OCCO2)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H18N4O3/c1-10-5-14-15(23-4-3-22-14)6-13(10)20-16(21)19-9-12-8-17-11(2)7-18-12/h5-8H,3-4,9H2,1-2H3,(H2,19,20,21)
• InChIKey: JLBNGNWPULQKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.83936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6295958
• LogD (pH = 7.4): 0.6296106
• Log P: 0.62961096
• 摩尔折射率: 84.8611 cm^3
• 极化性: 32.016373 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.35
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 3