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

• ChemBase编号: 559590
• 分子式: C23H21F3N2O2
• 平均质量: 414.4202496
• 单一同位素质量: 414.15551258
• SMILES: C(c1ccc(CN2Cc3cc(C(c4cnccc4)O)ccc3OCC2)cc1)(F)(F)F
• Canonical SMILES: OC(c1cccnc1)c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N2O2/c24-23(25,26)20-6-3-16(4-7-20)14-28-10-11-30-21-8-5-17(12-19(21)15-28)22(29)18-2-1-9-27-13-18/h1-9,12-13,22,29H,10-11,14-15H2
• InChIKey: ARSUKUVINRYDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2263978
• LogD (pH = 7.4): 3.769486
• Log P: 3.986986
• 摩尔折射率: 108.623 cm^3
• 极化性: 40.863396 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.84
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4