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

• ChemBase编号: 347674
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1(ON=C(C1)C)C)CC2)C)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10-9-16(3,23-18-10)15(22)20-7-5-12-13(6-8-20)17-11(2)19(4)14(12)21/h5-9H2,1-4H3
• InChIKey: DYDPIZPFWFZYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,5-dimethyl-4,5-dihydro-1,2-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-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(3,5-dimethyl-4,5-dihydroisoxazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44001108
• LogD (pH = 7.4): -0.4345833
• Log P: -0.43451366
• 摩尔折射率: 85.6367 cm^3
• 极化性: 32.38961 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.06
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 1