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

• ChemBase编号: 531953
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCOCCO
• Canonical SMILES: OCCOCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H25NO4/c1-15-4-2-3-5-18(15)16-12-17-14-21(6-9-24-11-8-22)7-10-25-20(17)19(23)13-16/h2-5,12-13,22-23H,6-11,14H2,1H3
• InChIKey: NHYSULFUPACRTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0899976
• LogD (pH = 7.4): 2.5228074
• Log P: 2.7054503
• 摩尔折射率: 98.589 cm^3
• 极化性: 39.319336 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: 1.94
• LOG S: -2.35
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6