1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 452188
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n12c(C(=O)N3CCC(=O)NCC3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C18H18N4O3S/c1-25-13-4-2-3-12(9-13)14-10-22-15(11-26-18(22)20-14)17(24)21-7-5-16(23)19-6-8-21/h2-4,9-11H,5-8H2,1H3,(H,19,23)
• InChIKey: GIZIFQISRLIRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.830458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8452829
• LogD (pH = 7.4): 0.84683335
• Log P: 0.84685326
• 摩尔折射率: 109.023 cm^3
• 极化性: 37.995262 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2