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

• ChemBase编号: 590365
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCOCCO
• Canonical SMILES: OCCOCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H23NO4S/c1-13-2-3-17(24-13)14-10-15-12-19(4-7-22-9-6-20)5-8-23-18(15)16(21)11-14/h2-3,10-11,20-21H,4-9,12H2,1H3
• InChIKey: KWMADKYXQYIYFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2072009
• LogD (pH = 7.4): 2.493649
• Log P: 2.6150377
• 摩尔折射率: 95.494 cm^3
• 极化性: 37.96407 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.25
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6