1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase编号: 528122
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N12C(N(C(=O)c3c(nc(o3)CC)C)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCN2C1c1ccccc1C2=O)C
• InChI: InChI=1S/C18H19N3O3/c1-3-14-19-11(2)15(24-14)18(23)21-10-6-9-20-16(21)12-7-4-5-8-13(12)17(20)22/h4-5,7-8,16H,3,6,9-10H2,1-2H3
• InChIKey: UIBCGZZREPEKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

理论计算性质

JChem

• Acid pKa: 15.710762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1533543
• LogD (pH = 7.4): 1.153355
• Log P: 1.153355
• 摩尔折射率: 88.3252 cm^3
• 极化性: 32.89652 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.03
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2