4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 450831
• 分子式: C21H20ClF3N2O3
• 平均质量: 440.8433096
• 单一同位素质量: 440.11145485
• SMILES: N1(C(=O)CCN(Cc2c(C(F)(F)F)cccc2)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCN(CCN1Cc1cc2OCOc2cc1Cl)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O3/c22-17-10-19-18(29-13-30-19)9-15(17)12-27-8-7-26(6-5-20(27)28)11-14-3-1-2-4-16(14)21(23,24)25/h1-4,9-10H,5-8,11-13H2
• InChIKey: JYFNAKRMYOLKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 摩尔折射率: 106.1893 cm^3
• 极化性: 40.289402 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.701074
• LogD (pH = 7.4): 3.84867
• Log P: 3.928123

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.15