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

• ChemBase编号: 794098
• 分子式: C20H22F3N3O2S
• 平均质量: 425.4677896
• 单一同位素质量: 425.13848262
• SMILES: N1(C(=O)CCN(C(=O)CCc2c(ncs2)C)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)CC1)Cc1ccccc1C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C20H22F3N3O2S/c1-14-17(29-13-24-14)6-7-18(27)25-9-8-19(28)26(11-10-25)12-15-4-2-3-5-16(15)20(21,22)23/h2-5,13H,6-12H2,1H3
• InChIKey: UMGDKYKWULCHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 2.4044435
• LogD (pH = 7.4): 2.4047728
• Log P: 2.4047768
• 摩尔折射率: 104.3371 cm^3
• 极化性: 38.882008 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5