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

• ChemBase编号: 750925
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(Cc1onc(c1)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N4O2/c1-11-9-13(23-21-11)10-17(22)18-8-7-16-19-12(2)14-5-3-4-6-15(14)20-16/h9H,3-8,10H2,1-2H3,(H,18,22)
• InChIKey: DQKQVDUGCFMBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-(3-methyl-5-isoxazolyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.806341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5587262
• LogD (pH = 7.4): 1.5590695
• Log P: 1.5590739
• 摩尔折射率: 87.1324 cm^3
• 极化性: 32.721764 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.52
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5