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

• ChemBase编号: 491542
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1cocc1)CC2)C
• Canonical SMILES: O=C(c1cocc1)N1CCc2c(CC1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C14H15N3O3/c1-9-15-12-3-6-17(5-2-11(12)13(18)16-9)14(19)10-4-7-20-8-10/h4,7-8H,2-3,5-6H2,1H3,(H,15,16,18)
• InChIKey: CNGSIZNZPVYOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(furan-3-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(3-furoyl)-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44195837
• LogD (pH = 7.4): -0.44751212
• Log P: -0.44188303
• 摩尔折射率: 73.3853 cm^3
• 极化性: 26.909195 Å^3
• 极化表面积: 74.91 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: 1
• Log P: 0.42
• LOG S: -1.55
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 1