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

• ChemBase编号: 538851
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c3c(OCCO3)ccc1)CC2)C)C
• Canonical SMILES: O=C(c1cccc2c1OCCO2)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-20-15-7-9-22(8-6-13(15)18(23)21(12)2)19(24)14-4-3-5-16-17(14)26-11-10-25-16/h3-5H,6-11H2,1-2H3
• InChIKey: UBNZFWKSTQFDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-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): 0.15467626
• LogD (pH = 7.4): 0.15467998
• Log P: 0.15468004
• 摩尔折射率: 96.726 cm^3
• 极化性: 36.1689 Å^3
• 极化表面积: 71.44 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: 0.32
• LOG S: -3.37
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1