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

• ChemBase编号: 775146
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)C1Cc3c(OC1)cccc3)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-12-20-16-7-9-22(8-6-15(16)18(23)21-12)19(24)14-10-13-4-2-3-5-17(13)25-11-14/h2-5,14H,6-11H2,1H3,(H,20,21,23)
• InChIKey: BTRXNFFTXYCZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46564418
• LogD (pH = 7.4): 0.46009725
• Log P: 0.4657264
• 摩尔折射率: 94.0754 cm^3
• 极化性: 35.6748 Å^3
• 极化表面积: 71.0 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: 1.89
• LOG S: -3.29
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1