1-[(5-methylpyrazin-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase编号: 551281
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C19H20N4O2/c1-12-9-21-13(10-20-12)11-22-19(24)23-16-7-4-6-15-14-5-2-3-8-17(14)25-18(15)16/h4,6-7,9-10H,2-3,5,8,11H2,1H3,(H2,22,23,24)
• InChIKey: WXCOCYODYXWXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylpyrazin-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• IUPAC传统名: 1-[(5-methylpyrazin-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.548917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9785128
• LogD (pH = 7.4): 1.9784988
• Log P: 1.9785283
• 摩尔折射率: 95.2173 cm^3
• 极化性: 36.7645 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 3