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

• ChemBase编号: 746321
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)10-14-11-17(23-25-14)19(24)20-9-8-18-21-13(3)15-6-4-5-7-16(15)22-18/h11-12H,4-10H2,1-3H3,(H,20,24)
• InChIKey: XTDWEZVDTGOHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.40723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1709054
• LogD (pH = 7.4): 3.1712396
• Log P: 3.1712477
• 摩尔折射率: 97.0633 cm^3
• 极化性: 36.194717 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.33
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6