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

• ChemBase编号: 725688
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H24N4O2/c1-11(2)8-13-9-16(24-22-13)18(23)19-10-17-20-12(3)14-6-4-5-7-15(14)21-17/h9,11H,4-8,10H2,1-3H3,(H,19,23)
• InChIKey: ZJTUSUOLHAYZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.251038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6688075
• LogD (pH = 7.4): 2.668888
• Log P: 2.6689456
• 摩尔折射率: 92.1581 cm^3
• 极化性: 34.355747 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: 2.41
• LOG S: -3.65
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5