3-butyl-1-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)urea

• ChemBase编号: 687816
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-3-12-20-19(24)23-17-11-7-10-16-15(17)13-21-18(22-16)14-8-5-4-6-9-14/h4-6,8-9,13,17H,2-3,7,10-12H2,1H3,(H2,20,23,24)
• InChIKey: JOZOYNXDKGJENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)urea
• IUPAC传统名: 3-butyl-1-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)urea
• 别名: N-butyl-N'-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)urea

理论计算性质

JChem

• Acid pKa: 14.842656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4983587
• LogD (pH = 7.4): 3.4985855
• Log P: 3.4985883
• 摩尔折射率: 105.2556 cm^3
• 极化性: 36.92529 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.45
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3