1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 623877
• 分子式: C18H18F3N3O2S2
• 平均质量: 429.4796296
• 单一同位素质量: 429.07925349
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S2/c1-27-17-22-14(11-28-17)16(26)23-6-5-15(25)24(8-7-23)10-12-3-2-4-13(9-12)18(19,20)21/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: FHIXTDCUAOINOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.15

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4145505
• LogD (pH = 7.4): 3.4145508
• Log P: 3.4145508
• 摩尔折射率: 103.0153 cm^3
• 极化性: 38.216606 Å^3
• 极化表面积: 53.51 Å^2