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

• ChemBase编号: 837656
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-20-15-7-9-22(8-6-14(15)19(24)21-12)18(23)11-13-4-5-16(25-2)17(10-13)26-3/h4-5,10H,6-9,11H2,1-3H3,(H,20,21,24)
• InChIKey: ZSROGDOQBHLSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(3,4-dimethoxyphenyl)acetyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.082614675
• LogD (pH = 7.4): 0.077065155
• Log P: 0.0826943
• 摩尔折射率: 97.8497 cm^3
• 极化性: 37.09464 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4