7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 862825
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2CCc3c(=O)n(c(nc3CC2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H22N4O3/c1-5-14-18-10(2)15(24-14)17(23)21-8-6-12-13(7-9-21)19-11(3)20(4)16(12)22/h5-9H2,1-4H3
• InChIKey: ZLVFWTVDVFLQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5415928
• LogD (pH = 7.4): -0.54158926
• Log P: -0.54158926
• 摩尔折射率: 90.0146 cm^3
• 极化性: 33.24113 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.32
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2