4-[3-(methylsulfanyl)butyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 734186
• 分子式: C19H25NO2S2
• 平均质量: 363.5373
• 单一同位素质量: 363.13267105
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H25NO2S2/c1-13(23-3)6-7-20-8-9-22-19-16(12-20)10-15(11-17(19)21)18-5-4-14(2)24-18/h4-5,10-11,13,21H,6-9,12H2,1-3H3
• InChIKey: GSBLTAPRIGYYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methylsulfanyl)butyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[3-(methylsulfanyl)butyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-[3-(methylthio)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.535768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3505838
• LogD (pH = 7.4): 4.087333
• Log P: 4.527874
• 摩尔折射率: 104.4635 cm^3
• 极化性: 41.567005 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 4.16
• LOG S: -4.39
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5