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

• ChemBase编号: 469941
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(c1onc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)15-8-14(21-23-15)17(22)18-9-16-19-11(3)12-6-4-5-7-13(12)20-16/h8,10H,4-7,9H2,1-3H3,(H,18,22)
• InChIKey: VMMLSAMONJSTFF-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]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.16361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6330614
• LogD (pH = 7.4): 2.6331894
• Log P: 2.633198
• 摩尔折射率: 87.6859 cm^3
• 极化性: 32.52329 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.43
• LOG S: -3.57
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4