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

• ChemBase编号: 329466
• 分子式: C33H29N3O5
• 平均质量: 547.60046
• 单一同位素质量: 547.21072104
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C33H29N3O5/c1-39-26-12-8-11-23(18-26)24-17-25-20-35(15-16-41-32(25)29(19-24)40-2)30(37)21-36-33(38)28-14-7-6-13-27(28)31(34-36)22-9-4-3-5-10-22/h3-14,17-19H,15-16,20-21H2,1-2H3
• InChIKey: LBKGHYMOTDMABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-methoxy-7-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[9-methoxy-7-(3-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8059683
• LogD (pH = 7.4): 4.8059683
• Log P: 4.8059683
• 摩尔折射率: 155.9353 cm^3
• 极化性: 60.501343 Å^3
• 极化表面积: 80.67 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: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.74
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4