1-{4-[(5-acetylthiophen-3-yl)methyl]-1,4-diazepan-1-yl}-2,2,2-trifluoroethan-1-one

• ChemBase编号: 350243
• 分子式: C14H17F3N2O2S
• 平均质量: 334.3571896
• 单一同位素质量: 334.09628345
• SMILES: C(=O)(C(F)(F)F)N1CCN(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2S/c1-10(20)12-7-11(9-22-12)8-18-3-2-4-19(6-5-18)13(21)14(15,16)17/h7,9H,2-6,8H2,1H3
• InChIKey: HHNWRXXZNDXKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-acetylthiophen-3-yl)methyl]-1,4-diazepan-1-yl}-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-{4-[(5-acetylthiophen-3-yl)methyl]-1,4-diazepan-1-yl}-2,2,2-trifluoroethanone
• 别名: 1-(4-{[4-(trifluoroacetyl)-1,4-diazepan-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2659158
• LogD (pH = 7.4): 1.6437229
• Log P: 1.6514738
• 摩尔折射率: 78.0903 cm^3
• 极化性: 28.907671 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4