4-(2-hydroxyethyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 829460
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)14-10-15-12-19(6-8-20)7-9-22-18(15)17(21)11-14/h2-5,10-11,20-21H,6-9,12H2,1H3
• InChIKey: XOEMSZBTFMOXLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1173663
• LogD (pH = 7.4): 2.5627666
• Log P: 2.752426
• 摩尔折射率: 87.5455 cm^3
• 极化性: 34.959072 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.64
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3