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

• ChemBase编号: 865144
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2)c1cccc(n1)OC
• InChI: InChI=1S/C27H26N4O5/c1-17-20-7-4-5-8-21(20)27(33)31(29-17)16-25(32)30-11-12-36-26-19(15-30)13-18(14-23(26)34-2)22-9-6-10-24(28-22)35-3/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: QWUMGUUPEDFTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.545785
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6665945
• LogD (pH = 7.4): 2.6668944
• Log P: 2.6668983
• 摩尔折射率: 133.5472 cm^3
• 极化性: 51.87519 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -5.38
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3