2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide

• ChemBase编号: 416291
• 分子式: C24H23F3N2O4
• 平均质量: 460.4456296
• 单一同位素质量: 460.16099189
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NC(C(F)(F)F)c2ccco2)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H23F3N2O4/c1-31-19-10-5-3-8-17(19)21-14-29(13-16-7-2-4-9-18(16)33-21)15-22(30)28-23(24(25,26)27)20-11-6-12-32-20/h2-12,21,23H,13-15H2,1H3,(H,28,30)
• InChIKey: WWBGBCFJVUAIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.002564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5008192
• LogD (pH = 7.4): 3.8882358
• Log P: 3.906315
• 摩尔折射率: 114.7682 cm^3
• 极化性: 43.702164 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.39
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5