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

• ChemBase编号: 669243
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: n12c(C(=O)N3CCN(C(=O)C)CCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H19FN4O2S/c1-13(25)22-7-2-8-23(10-9-22)18(26)17-12-27-19-21-16(11-24(17)19)14-3-5-15(20)6-4-14/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: UQJKBJCODNSPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-(4-fluorophenyl)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-(4-fluorophenyl)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): 1.3193911
• LogD (pH = 7.4): 1.3209753
• Log P: 1.3209956
• 摩尔折射率: 112.429 cm^3
• 极化性: 38.83302 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: 1.25
• LOG S: -3.1
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2