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

• ChemBase编号: 726175
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C18H21NO3/c1-13-2-4-14(5-3-13)15-10-16-12-19(6-8-20)7-9-22-18(16)17(21)11-15/h2-5,10-11,20-21H,6-9,12H2,1H3
• InChIKey: QEOFWZYCQPHNAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.654042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1114478
• LogD (pH = 7.4): 2.5606475
• Log P: 2.752426
• 摩尔折射率: 87.5455 cm^3
• 极化性: 34.958305 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