1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 745129
• 分子式: C21H21F3N4OS
• 平均质量: 434.4778496
• 单一同位素质量: 434.13881697
• SMILES: n1(c2nccs2)c(CN2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3)CC2)ccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H21F3N4OS/c22-21(23,24)17-4-1-3-16(13-17)14-27-11-10-26(9-6-19(27)29)15-18-5-2-8-28(18)20-25-7-12-30-20/h1-5,7-8,12-13H,6,9-11,14-15H2
• InChIKey: GWFWYEQEEGDJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-[3-(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): 1.7791575
• LogD (pH = 7.4): 3.4737659
• Log P: 3.9254074
• 摩尔折射率: 119.9292 cm^3
• 极化性: 40.9693 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -1.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5