1-{4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 523286
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n12c(C(=O)N3CCN(C(=O)C)CCC3)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2S/c1-14-6-3-4-7-16(14)17-12-24-18(13-27-20(24)21-17)19(26)23-9-5-8-22(10-11-23)15(2)25/h3-4,6-7,12-13H,5,8-11H2,1-2H3
• InChIKey: WTBVMGFGXNBAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 3-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6901419
• LogD (pH = 7.4): 1.6916952
• Log P: 1.691715
• 摩尔折射率: 117.2538 cm^3
• 极化性: 40.90022 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2