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

• ChemBase编号: 462144
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: N1(C(=O)CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21F3N2O3/c22-21(23,24)17-4-2-1-3-16(17)13-26-10-9-25(8-7-20(26)27)12-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2
• InChIKey: PLIXKYXDOZVHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-(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): 1.8532044
• LogD (pH = 7.4): 3.1896071
• Log P: 3.3240783
• 摩尔折射率: 101.3845 cm^3
• 极化性: 38.33975 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: 3.91
• LOG S: -1.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4