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

• ChemBase编号: 459078
• 分子式: C21H18F3NO2S
• 平均质量: 405.4333296
• 单一同位素质量: 405.10103448
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C21H18F3NO2S/c22-21(23,24)17-5-3-14(4-6-17)12-25-7-8-27-20-16(13-25)10-15(11-18(20)26)19-2-1-9-28-19/h1-6,9-11,26H,7-8,12-13H2
• InChIKey: MZONARFWHVKMKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.955243
• LogD (pH = 7.4): 5.2001176
• Log P: 5.308576
• 摩尔折射率: 103.6882 cm^3
• 极化性: 39.912712 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.53
• LOG S: -5.7
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3