9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 643289
• 分子式: C23H25NO2S2
• 平均质量: 411.5801
• 单一同位素质量: 411.13267105
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25NO2S2/c1-16-8-11-28-22(16)15-24-9-10-26-23-19(14-24)12-18(13-21(23)25-2)17-4-6-20(27-3)7-5-17/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: WKPOTSOWELEOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(3-methyl-2-thienyl)methyl]-7-[4-(methylthio)phenyl]-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): 3.4674077
• LogD (pH = 7.4): 5.220229
• Log P: 5.8539934
• 摩尔折射率: 119.9969 cm^3
• 极化性: 47.539444 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.42
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3