2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 314749
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C1(Oc2c(CN(C1)CC(=O)N[C@@H]1CC[C@H](CC1)O)cccc2)c1c(F)cccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c24-20-7-3-2-6-19(20)22-14-26(13-16-5-1-4-8-21(16)29-22)15-23(28)25-17-9-11-18(27)12-10-17/h1-8,17-18,22,27H,9-15H2,(H,25,28)/t17-,18-,22?
• InChIKey: ZNXSENICIBFKHY-IQHDZCMKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(trans-4-hydroxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.580267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9231225
• LogD (pH = 7.4): 2.7835066
• Log P: 2.8196573
• 摩尔折射率: 109.0813 cm^3
• 极化性: 42.403625 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4