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

• ChemBase编号: 724790
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)c1cc(OC)c2c(c1)CN(CCO2)C(C)C
• InChI: InChI=1S/C20H25NO2S/c1-14(2)21-9-10-23-20-17(13-21)11-16(12-19(20)22-3)15-5-7-18(24-4)8-6-15/h5-8,11-12,14H,9-10,13H2,1-4H3
• InChIKey: PFPYBDPLFDHUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-isopropyl-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isopropyl-9-methoxy-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): 2.0315175
• LogD (pH = 7.4): 3.792978
• Log P: 4.4766006
• 摩尔折射率: 102.6206 cm^3
• 极化性: 41.253735 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.33
• LOG S: -3.92
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 1