4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 336531
• 分子式: C19H17F3N4O2S
• 平均质量: 422.4240896
• 单一同位素质量: 422.10243146
• SMILES: n12c(C(=O)N3CCN(C=O)CCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2S/c20-19(21,22)14-4-1-3-13(9-14)15-10-26-16(11-29-18(26)23-15)17(28)25-6-2-5-24(12-27)7-8-25/h1,3-4,9-12H,2,5-8H2
• InChIKey: VYKHXVUFHZPIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.005856
• LogD (pH = 7.4): 2.0074234
• Log P: 2.0074434
• 摩尔折射率: 113.6958 cm^3
• 极化性: 38.435764 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -4.15
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2