3-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 490237
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(c(cc3)OC)OC)OC)OCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(C)c([nH]c1=O)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H28N2O6/c1-15-10-20(25(29)27-16(15)2)26(30)28-8-9-34-24-19(14-28)11-18(13-23(24)33-5)17-6-7-21(31-3)22(12-17)32-4/h6-7,10-13H,8-9,14H2,1-5H3,(H,27,29)
• InChIKey: WDAGJYRPEXJUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2594354
• LogD (pH = 7.4): 2.2593408
• Log P: 2.2594368
• 摩尔折射率: 129.4689 cm^3
• 极化性: 50.230225 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.94
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 2