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

• ChemBase编号: 722780
• 分子式: C34H30ClN3O5
• 平均质量: 596.0721
• 单一同位素质量: 595.18739876
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C34H30ClN3O5/c1-41-30-13-12-25(35)19-28(30)23-17-24-20-37(14-15-43-33(24)31(18-23)42-2)32(39)21-38-34(40)27-11-7-6-10-26(27)29(36-38)16-22-8-4-3-5-9-22/h3-13,17-19H,14-16,20-21H2,1-2H3
• InChIKey: OGYUZJIYYXGCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-[7-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-benzyl-2-{2-[7-(5-chloro-2-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.342647
• LogD (pH = 7.4): 5.342647
• Log P: 5.342647
• 摩尔折射率: 165.2893 cm^3
• 极化性: 64.21314 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -7.78
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5