3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 556581
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: C(c1c(CNC(=O)CCN2Cc3c(OC(C2)C)cccc3)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)CCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C21H23F3N2O2/c1-15-13-26(14-17-7-3-5-9-19(17)28-15)11-10-20(27)25-12-16-6-2-4-8-18(16)21(22,23)24/h2-9,15H,10-14H2,1H3,(H,25,27)
• InChIKey: RBEORYAYZWGLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9899616
• LogD (pH = 7.4): 2.7596757
• Log P: 3.7360725
• 摩尔折射率: 101.6029 cm^3
• 极化性: 38.323257 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5