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

• ChemBase编号: 840609
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1CC(OCC1)(C)C)CC2)C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-19-15-6-9-21(8-5-14(15)17(23)20(12)4)16(22)13-7-10-24-18(2,3)11-13/h13H,5-11H2,1-4H3
• InChIKey: FJUPCZCUZZRGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,2-dimethyloxane-4-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2,2-dimethyltetrahydro-2H-pyran-4-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): -0.09449188
• LogD (pH = 7.4): -0.09446972
• Log P: -0.09446944
• 摩尔折射率: 92.9058 cm^3
• 极化性: 35.31419 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.09
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1