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

• ChemBase编号: 754982
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1OCCOC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1COCCO1)c1ccccc1C
• InChI: InChI=1S/C21H25NO4/c1-15-4-2-3-5-19(15)16-10-17-12-22(13-18-14-24-8-9-25-18)6-7-26-21(17)20(23)11-16/h2-5,10-11,18,23H,6-9,12-14H2,1H3
• InChIKey: FKBHDDDIAABGRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5704267
• LogD (pH = 7.4): 3.0355027
• Log P: 3.236819
• 摩尔折射率: 101.0414 cm^3
• 极化性: 40.503906 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.02
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3