1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 715271
• 分子式: C19H17ClF3NO3
• 平均质量: 399.7913896
• 单一同位素质量: 399.08490575
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC(F)(F)F)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H17ClF3NO3/c20-15-3-1-2-12(9-15)13-8-14-11-24(17(26)4-5-19(21,22)23)6-7-27-18(14)16(25)10-13/h1-3,8-10,25H,4-7,11H2
• InChIKey: CSKDZEWNBDPZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4,4,4-trifluorobutan-1-one
• 别名: 7-(3-chlorophenyl)-4-(4,4,4-trifluorobutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.09528
• LogD (pH = 7.4): 4.09284
• Log P: 4.0953116
• 摩尔折射率: 95.2992 cm^3
• 极化性: 37.02787 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4