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

• ChemBase编号: 859636
• 分子式: C33H26N4O4S
• 平均质量: 574.64894
• 单一同位素质量: 574.16747633
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C33H26N4O4S/c1-40-27-18-22(32-34-26-13-7-8-14-28(26)42-32)17-23-19-36(15-16-41-31(23)27)29(38)20-37-33(39)25-12-6-5-11-24(25)30(35-37)21-9-3-2-4-10-21/h2-14,17-18H,15-16,19-20H2,1H3
• InChIKey: IUYIVJSWYNMGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-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-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-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): 5.4812655
• LogD (pH = 7.4): 5.4814086
• Log P: 5.4814105
• 摩尔折射率: 170.5082 cm^3
• 极化性: 62.607037 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: 4.41
• LOG S: -7.69
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4