7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 689527
• 分子式: C16H14ClF3N2O2
• 平均质量: 358.7427696
• 单一同位素质量: 358.06959004
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)O)OCCN(C2)C
• Canonical SMILES: CN1CCOc2c(C1)cc(cc2O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H14ClF3N2O2/c1-22-2-3-24-15-10(8-22)4-9(5-13(15)23)14-12(17)6-11(7-21-14)16(18,19)20/h4-7,23H,2-3,8H2,1H3
• InChIKey: ZDMJLFJLKTZDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4130745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0547
• LogD (pH = 7.4): 3.4223642
• Log P: 3.5791774
• 摩尔折射率: 84.4616 cm^3
• 极化性: 32.781746 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.67
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 1