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

• ChemBase编号: 477913
• 分子式: C20H19F3N2O3S
• 平均质量: 424.4366696
• 单一同位素质量: 424.10684814
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC(=O)N(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O3S/c1-13(26)16-5-6-17(29-16)19(28)24-8-7-18(27)25(10-9-24)12-14-3-2-4-15(11-14)20(21,22)23/h2-6,11H,7-10,12H2,1H3
• InChIKey: IEIYHRAMIOMYFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686479
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6604087
• LogD (pH = 7.4): 2.6604087
• Log P: 2.6604087
• 摩尔折射率: 103.0235 cm^3
• 极化性: 37.923035 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.66
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4