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

• ChemBase编号: 710634
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cocc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccoc1)c1ccccc1C
• InChI: InChI=1S/C21H21NO3/c1-15-4-2-3-5-19(15)17-10-18-13-22(12-16-6-8-24-14-16)7-9-25-21(18)20(23)11-17/h2-6,8,10-11,14,23H,7,9,12-13H2,1H3
• InChIKey: CDFYPURJJOWUQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0166497
• LogD (pH = 7.4): 4.2131143
• Log P: 4.307246
• 摩尔折射率: 98.3792 cm^3
• 极化性: 38.957962 Å^3
• 极化表面积: 45.84 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: 1
• Log P: 3.47
• LOG S: -3.6
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3