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

• ChemBase编号: 690287
• 分子式: C23H23NO3S2
• 平均质量: 425.56362
• 单一同位素质量: 425.1119356
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C(=O)Cc2sccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cccs1)c1ccc(cc1)SC
• InChI: InChI=1S/C23H23NO3S2/c1-26-21-13-17(16-5-7-19(28-2)8-6-16)12-18-15-24(9-10-27-23(18)21)22(25)14-20-4-3-11-29-20/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: IXIQQRCIWVPPQS-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-(thiophen-2-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-(thiophen-2-yl)ethanone
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(2-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6773334
• LogD (pH = 7.4): 4.6773334
• Log P: 4.6773334
• 摩尔折射率: 119.3362 cm^3
• 极化性: 47.27728 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.6
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3