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

• ChemBase编号: 502240
• 分子式: C35H33N3O6
• 平均质量: 591.65302
• 单一同位素质量: 591.23693579
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1c(OC)cccc1OC
• InChI: InChI=1S/C35H33N3O6/c1-41-29-14-9-15-30(42-2)33(29)24-19-25-21-37(16-17-44-34(25)31(20-24)43-3)32(39)22-38-35(40)27-13-8-7-12-26(27)28(36-38)18-23-10-5-4-6-11-23/h4-15,19-20H,16-18,21-22H2,1-3H3
• InChIKey: QWKRAZOZKJRIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-[7-(2,6-dimethoxyphenyl)-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-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-benzyl-2-{2-[7-(2,6-dimethoxyphenyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.580931
• LogD (pH = 7.4): 4.580931
• Log P: 4.580931
• 摩尔折射率: 166.9477 cm^3
• 极化性: 64.876686 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -7.0
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 5