1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 483446
• 分子式: C24H24F3N3O3
• 平均质量: 459.4608696
• 单一同位素质量: 459.1769763
• SMILES: N1(C(=O)CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O3/c25-24(26,27)20-8-2-1-5-18(20)16-29-14-13-28(12-10-21(29)31)23(33)17-6-3-7-19(15-17)30-11-4-9-22(30)32/h1-3,5-8,15H,4,9-14,16H2
• InChIKey: YUWHFCXEYOKVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-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): 2.3862197
• LogD (pH = 7.4): 2.3862197
• Log P: 2.38622
• 摩尔折射率: 116.8209 cm^3
• 极化性: 43.213562 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.7
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4