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

• ChemBase编号: 507705
• 分子式: C33H28ClN3O4
• 平均质量: 566.04612
• 单一同位素质量: 565.17683407
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1cccc(c1)Cl
• InChI: InChI=1S/C33H28ClN3O4/c1-40-30-19-24(23-10-7-11-26(34)18-23)17-25-20-36(14-15-41-32(25)30)31(38)21-37-33(39)28-13-6-5-12-27(28)29(35-37)16-22-8-3-2-4-9-22/h2-13,17-19H,14-16,20-21H2,1H3
• InChIKey: QCWBJYIYVXCTJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.545771
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5003185
• LogD (pH = 7.4): 5.5003185
• Log P: 5.5003185
• 摩尔折射率: 158.8261 cm^3
• 极化性: 61.698044 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -7.91
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5