7-(thiophen-2-yl)-4-{[4-(trifluoromethoxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 647083
• 分子式: C21H18F3NO3S
• 平均质量: 421.4327296
• 单一同位素质量: 421.0959491
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)OC(F)(F)F)c1cccs1
• InChI: InChI=1S/C21H18F3NO3S/c22-21(23,24)28-17-5-3-14(4-6-17)12-25-7-8-27-20-16(13-25)10-15(11-18(20)26)19-2-1-9-29-19/h1-6,9-11,26H,7-8,12-13H2
• InChIKey: UBZOSBHNDSYRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6293
• LogD (pH = 7.4): 5.777913
• Log P: 5.8618393
• 摩尔折射率: 100.7848 cm^3
• 极化性: 40.648266 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.67
• LOG S: -5.38
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4