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

• ChemBase编号: 566238
• 分子式: C20H18F6N2O
• 平均质量: 416.3601392
• 单一同位素质量: 416.13233253
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H18F6N2O/c21-16-4-5-17(22)19(23)15(16)12-27-7-6-18(29)28(9-8-27)11-13-2-1-3-14(10-13)20(24,25)26/h1-5,10H,6-9,11-12H2
• InChIKey: VFZGQAFIVJRXEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3604271
• LogD (pH = 7.4): 4.1030784
• Log P: 4.1289506
• 摩尔折射率: 96.2668 cm^3
• 极化性: 35.15824 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4