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

• ChemBase编号: 458060
• 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)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)O
• InChI: InChI=1S/C18H23NO3S/c1-3-15(20)11-19-6-7-22-18-14(10-19)8-13(9-16(18)21)17-5-4-12(2)23-17/h4-5,8-9,15,20-21H,3,6-7,10-11H2,1-2H3
• InChIKey: CPNZBSJARGQDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.527038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7262179
• LogD (pH = 7.4): 3.306537
• Log P: 3.6011107
• 摩尔折射率: 93.3933 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.48
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4