1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 411153
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: N1(C(=O)CCN(Cc2cc3c(OCCO3)cc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H23F3N2O3/c23-22(24,25)18-4-2-1-3-17(18)15-27-10-9-26(8-7-21(27)28)14-16-5-6-19-20(13-16)30-12-11-29-19/h1-6,13H,7-12,14-15H2
• InChIKey: XUUSLUJEJVAFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-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): 1.7080103
• LogD (pH = 7.4): 3.0694518
• Log P: 3.2139773
• 摩尔折射率: 106.575 cm^3
• 极化性: 40.165745 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: 4.27
• LOG S: -2.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4