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

• ChemBase编号: 847070
• 分子式: C31H27N3O4S
• 平均质量: 537.62878
• 单一同位素质量: 537.17222736
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)c1ccc(s1)C
• InChI: InChI=1S/C31H27N3O4S/c1-20-12-13-27(39-20)22-16-23-18-33(14-15-38-30(23)26(17-22)37-2)28(35)19-34-31(36)25-11-7-6-10-24(25)29(32-34)21-8-4-3-5-9-21/h3-13,16-17H,14-15,18-19H2,1-2H3
• InChIKey: JNCQRPBCYQVYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[9-methoxy-7-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[9-methoxy-7-(5-methyl-2-thienyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.386648
• LogD (pH = 7.4): 5.386648
• Log P: 5.386648
• 摩尔折射率: 151.4183 cm^3
• 极化性: 58.396923 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -7.73
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4