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

• ChemBase编号: 677403
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCCO
• Canonical SMILES: OCCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H23NO3S/c1-13-4-5-17(23-13)14-10-15-12-19(6-2-3-8-20)7-9-22-18(15)16(21)11-14/h4-5,10-11,20-21H,2-3,6-9,12H2,1H3
• InChIKey: YZSALHCMUFHQQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.9605 cm^3
• 极化性: 37.271744 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.527122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3573456
• LogD (pH = 7.4): 2.9411478
• Log P: 3.2393358

Provided by Chembridge

• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.83