3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 371676
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(cc(no1)O)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Oc1noc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H18N4O3/c1-9-10-4-2-3-5-11(10)18-13(17-9)6-7-16-15(21)12-8-14(20)19-22-12/h8H,2-7H2,1H3,(H,16,21)(H,19,20)
• InChIKey: AYWZBYSMOXHCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.4743047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3164434
• LogD (pH = 7.4): -0.132176
• Log P: 1.6287827
• 摩尔折射率: 80.7839 cm^3
• 极化性: 29.58475 Å^3
• 极化表面积: 101.14 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: 2
• Log P: 1.22
• LOG S: -2.45
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4