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

• ChemBase编号: 372285
• 分子式: C21H20ClF3N2O3
• 平均质量: 440.8433096
• 单一同位素质量: 440.11145485
• SMILES: N1(C(=O)CCN(Cc2cc(C(F)(F)F)ccc2)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCN(CCN1Cc1cc2OCOc2cc1Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O3/c22-17-10-19-18(29-13-30-19)9-15(17)12-27-7-6-26(5-4-20(27)28)11-14-2-1-3-16(8-14)21(23,24)25/h1-3,8-10H,4-7,11-13H2
• InChIKey: XCAMXILODKHZDC-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-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8503792
• LogD (pH = 7.4): 3.871807
• Log P: 3.928123
• 摩尔折射率: 106.1893 cm^3
• 极化性: 40.289394 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4