1-{[4-(dimethylamino)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 843556
• 分子式: C22H26F3N3O
• 平均质量: 405.4565496
• 单一同位素质量: 405.20279713
• SMILES: N1(C(=O)CCN(Cc2ccc(N(C)C)cc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C22H26F3N3O/c1-26(2)19-9-7-17(8-10-19)15-27-12-11-21(29)28(14-13-27)16-18-5-3-4-6-20(18)22(23,24)25/h3-10H,11-16H2,1-2H3
• InChIKey: BLVXUJDFFNVLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(dimethylamino)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[4-(dimethylamino)benzyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5760188
• LogD (pH = 7.4): 3.306738
• Log P: 3.8088887
• 摩尔折射率: 110.0462 cm^3
• 极化性: 40.59478 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4