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

• ChemBase编号: 441181
• 分子式: C20H17F2NO2S
• 平均质量: 373.4162864
• 单一同位素质量: 373.09480623
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1cccs1
• InChI: InChI=1S/C20H17F2NO2S/c21-16-4-3-13(8-17(16)22)11-23-5-6-25-20-15(12-23)9-14(10-18(20)24)19-2-1-7-26-19/h1-4,7-10,24H,5-6,11-12H2
• InChIKey: KGMSPWNYCUOVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.156679
• LogD (pH = 7.4): 4.698674
• Log P: 4.716131
• 摩尔折射率: 98.1473 cm^3
• 极化性: 38.274715 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: 4.86
• LOG S: -4.91
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3