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

• ChemBase编号: 721973
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(ncoc1CC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCc1ocnc1C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N4O2/c1-3-14-16(19-10-23-14)17(22)18-9-8-15-20-11(2)12-6-4-5-7-13(12)21-15/h10H,3-9H2,1-2H3,(H,18,22)
• InChIKey: OWFIJGWNIKLXBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9498063
• LogD (pH = 7.4): 1.950144
• Log P: 1.9501485
• 摩尔折射率: 87.1811 cm^3
• 极化性: 32.52184 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: 1.81
• LOG S: -4.64
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4