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

• ChemBase编号: 822754
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1COCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1COCC1)c1ccccc1C
• InChI: InChI=1S/C21H25NO3/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/h2-5,10-11,16,23H,6-9,12-14H2,1H3
• InChIKey: BYFNJFAWBSZCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8322319
• LogD (pH = 7.4): 2.6031191
• Log P: 3.3068337
• 摩尔折射率: 99.8469 cm^3
• 极化性: 39.833714 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.86
• LOG S: -3.11
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3