3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

• ChemBase编号: 458224
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(onc1C)C)NC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H23N5O2/c1-10-13-6-4-5-7-14(13)20-15(19-10)8-9-18-17(23)21-16-11(2)22-24-12(16)3/h4-9H2,1-3H3,(H2,18,21,23)
• InChIKey: QAQBKTJFXRZIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.798757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0450723
• LogD (pH = 7.4): 2.0452597
• Log P: 2.0454316
• 摩尔折射率: 92.8145 cm^3
• 极化性: 33.79025 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.38
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4