1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 855534
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: n1(CC(=O)N2Cc3c(c(cc(c3)c3ccc(SC)cc3)OC)OCC2)nccc1C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nccc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25N3O3S/c1-16-8-9-24-26(16)15-22(27)25-10-11-29-23-19(14-25)12-18(13-21(23)28-2)17-4-6-20(30-3)7-5-17/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: XKYVTMVOJNFUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 9-methoxy-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2317853
• LogD (pH = 7.4): 3.232104
• Log P: 3.232108
• 摩尔折射率: 131.2764 cm^3
• 极化性: 47.19809 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3