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

• ChemBase编号: 494748
• 分子式: C31H26N4O4
• 平均质量: 518.56254
• 单一同位素质量: 518.19540533
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)c1cccnc1
• InChI: InChI=1S/C31H26N4O4/c1-38-27-17-23(22-10-7-13-32-18-22)16-24-19-34(14-15-39-30(24)27)28(36)20-35-31(37)26-12-6-5-11-25(26)29(33-35)21-8-3-2-4-9-21/h2-13,16-18H,14-15,19-20H2,1H3
• InChIKey: CQDDOCVCRYFMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-methoxy-7-(pyridin-3-yl)-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-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[9-methoxy-7-(3-pyridinyl)-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): 3.686624
• LogD (pH = 7.4): 3.7451537
• Log P: 3.7459671
• 摩尔折射率: 147.3152 cm^3
• 极化性: 57.08739 Å^3
• 极化表面积: 84.33 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -6.05
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4