2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 829041
• 分子式: C32H28N4O5
• 平均质量: 548.58852
• 单一同位素质量: 548.20597002
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C32H28N4O5/c1-39-27-18-22(26-13-8-14-28(33-26)40-2)17-23-19-35(15-16-41-31(23)27)29(37)20-36-32(38)25-12-7-6-11-24(25)30(34-36)21-9-4-3-5-10-21/h3-14,17-18H,15-16,19-20H2,1-2H3
• InChIKey: FLZVWHMKYLFWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.54529
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.5683002
• LogD (pH = 7.4): 4.5685997
• Log P: 4.5686035
• 摩尔折射率: 153.7199 cm^3
• 极化性: 59.608646 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.4
• LOG S: -6.73
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4