4-[(3-methylphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 608651
• 分子式: C21H21NO2S
• 平均质量: 351.46194
• 单一同位素质量: 351.12929992
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C21H21NO2S/c1-15-4-2-5-16(10-15)13-22-7-8-24-21-18(14-22)11-17(12-19(21)23)20-6-3-9-25-20/h2-6,9-12,23H,7-8,13-14H2,1H3
• InChIKey: FUDOBMHEQXRAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-methylbenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.520166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2354183
• LogD (pH = 7.4): 4.725232
• Log P: 4.944149
• 摩尔折射率: 102.7557 cm^3
• 极化性: 40.756294 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 5.14
• LOG S: -4.77
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3