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

• ChemBase编号: 712541
• 分子式: C24H25F3N4O3
• 平均质量: 474.4755096
• 单一同位素质量: 474.18787534
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3)CC2)ccc1C
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C24H25F3N4O3/c1-16-5-6-18(14-20(16)31-10-8-28-23(31)34)22(33)29-9-7-21(32)30(12-11-29)15-17-3-2-4-19(13-17)24(25,26)27/h2-6,13-14H,7-12,15H2,1H3,(H,28,34)
• InChIKey: BIRXLJIAWZIVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3912437
• LogD (pH = 7.4): 2.391244
• Log P: 2.391244
• 摩尔折射率: 120.5712 cm^3
• 极化性: 44.305027 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.82
• LOG S: -5.76
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4