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

• ChemBase编号: 323014
• 分子式: C18H16ClF3N2O2S
• 平均质量: 416.8450496
• 单一同位素质量: 416.0573111
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C(F)(F)F)cccc3)CC2)c(ccs1)Cl
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)C(=O)c1sccc1Cl
• InChI: InChI=1S/C18H16ClF3N2O2S/c19-14-6-10-27-16(14)17(26)23-7-5-15(25)24(9-8-23)11-12-3-1-2-4-13(12)18(20,21)22/h1-4,6,10H,5,7-9,11H2
• InChIKey: DZFDGRYMXCYGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorothiophene-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-chlorothiophene-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(3-chloro-2-thienyl)carbonyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5743666
• LogD (pH = 7.4): 3.5743666
• Log P: 3.5743666
• 摩尔折射率: 97.6414 cm^3
• 极化性: 36.129784 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3