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

• ChemBase编号: 620622
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCOCCO)csc2c1cccc2
• Canonical SMILES: OCCOCCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H23NO4S/c23-7-10-25-8-5-22-6-9-26-21-16(13-22)11-15(12-19(21)24)18-14-27-20-4-2-1-3-17(18)20/h1-4,11-12,14,23-24H,5-10,13H2
• InChIKey: GGBMVPSLOSMYEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4528738
• LogD (pH = 7.4): 2.8851984
• Log P: 3.0680537
• 摩尔折射率: 106.8879 cm^3
• 极化性: 43.725803 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: 3.64
• LOG S: -4.11
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6