N-tert-butyl-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase编号: 342293
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NC(C)(C)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NC(C)(C)C)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C22H27FN2O2/c1-22(2,3)24-21(26)12-13-25-14-16-8-4-7-11-19(16)27-20(15-25)17-9-5-6-10-18(17)23/h4-11,20H,12-15H2,1-3H3,(H,24,26)
• InChIKey: SDISVIDJIYQVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC传统名: N-tert-butyl-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• 别名: N-(tert-butyl)-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.895636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3388866
• LogD (pH = 7.4): 3.086915
• Log P: 3.6980777
• 摩尔折射率: 104.9026 cm^3
• 极化性: 40.659782 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.86
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5