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

• ChemBase编号: 618954
• 分子式: C32H26ClN3O4
• 平均质量: 552.01954
• 单一同位素质量: 551.16118401
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)c1cccc(c1)Cl
• InChI: InChI=1S/C32H26ClN3O4/c1-39-28-18-23(22-10-7-11-25(33)17-22)16-24-19-35(14-15-40-31(24)28)29(37)20-36-32(38)27-13-6-5-12-26(27)30(34-36)21-8-3-2-4-9-21/h2-13,16-18H,14-15,19-20H2,1H3
• InChIKey: SUZXJAVDVGRNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[7-(3-chlorophenyl)-9-methoxy-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-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[7-(3-chlorophenyl)-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.567684
• LogD (pH = 7.4): 5.567684
• Log P: 5.567684
• 摩尔折射率: 154.2769 cm^3
• 极化性: 59.842377 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -7.74
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4