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

• ChemBase编号: 611067
• 分子式: C33H30N4O5
• 平均质量: 562.6151
• 单一同位素质量: 562.22162008
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1cccc(n1)OC
• InChI: InChI=1S/C33H30N4O5/c1-40-29-19-23(27-13-8-14-30(34-27)41-2)18-24-20-36(15-16-42-32(24)29)31(38)21-37-33(39)26-12-7-6-11-25(26)28(35-37)17-22-9-4-3-5-10-22/h3-14,18-19H,15-17,20-21H2,1-2H3
• InChIKey: FIJMJJPTILYPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-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-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-benzyl-2-{2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 4.500934
• LogD (pH = 7.4): 4.501234
• Log P: 4.501238
• 摩尔折射率: 158.2691 cm^3
• 极化性: 61.46394 Å^3
• 极化表面积: 93.56 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: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.9
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5