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

• ChemBase编号: 336521
• 分子式: C32H29N3O4S
• 平均质量: 551.65536
• 单一同位素质量: 551.18787742
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1ccc(s1)C
• InChI: InChI=1S/C32H29N3O4S/c1-21-12-13-29(40-21)23-17-24-19-34(14-15-39-31(24)28(18-23)38-2)30(36)20-35-32(37)26-11-7-6-10-25(26)27(33-35)16-22-8-4-3-5-9-22/h3-13,17-18H,14-16,19-20H2,1-2H3
• InChIKey: LICZLZDZMDMOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{2-[9-methoxy-7-(5-methylthiophen-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-(5-methylthiophen-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-(5-methyl-2-thienyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3192825
• LogD (pH = 7.4): 5.3192825
• Log P: 5.3192825
• 摩尔折射率: 155.9675 cm^3
• 极化性: 60.25227 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -7.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5