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

• ChemBase编号: 485802
• 分子式: C34H31N3O4S
• 平均质量: 577.69264
• 单一同位素质量: 577.20352749
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)c1ccc(cc1)SC
• InChI: InChI=1S/C34H31N3O4S/c1-40-31-20-25(24-12-14-27(42-2)15-13-24)19-26-21-36(16-17-41-33(26)31)32(38)22-37-34(39)29-11-7-6-10-28(29)30(35-37)18-23-8-4-3-5-9-23/h3-15,19-20H,16-18,21-22H2,1-2H3
• InChIKey: MBQOGYMRCSPOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-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-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 4-benzyl-2-{2-[9-methoxy-7-[4-(methylthio)phenyl]-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): 5.524491
• LogD (pH = 7.4): 5.524491
• Log P: 5.524491
• 摩尔折射率: 166.7802 cm^3
• 极化性: 64.73169 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -7.93
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5