4-(3-fluoropropyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 521744
• 分子式: C17H20FNO2S
• 平均质量: 321.4096032
• 单一同位素质量: 321.11987811
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCF
• Canonical SMILES: FCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20FNO2S/c1-12-3-4-16(22-12)13-9-14-11-19(6-2-5-18)7-8-21-17(14)15(20)10-13/h3-4,9-10,20H,2,5-8,11H2,1H3
• InChIKey: FJMROJJLFWLZPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8214612
• LogD (pH = 7.4): 3.3585482
• Log P: 3.6130648
• 摩尔折射率: 87.6238 cm^3
• 极化性: 34.489853 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.34
• LOG S: -3.39
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3