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

• ChemBase编号: 405558
• 分子式: C18H17FN4O3S
• 平均质量: 388.4159832
• 单一同位素质量: 388.10053964
• SMILES: n12c(C(=O)N3CCC(=O)NCC3)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1nc2n(c1)c(cs2)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C18H17FN4O3S/c1-26-15-3-2-11(8-12(15)19)13-9-23-14(10-27-18(23)21-13)17(25)22-6-4-16(24)20-5-7-22/h2-3,8-10H,4-7H2,1H3,(H,20,24)
• InChIKey: LTJUXARQDNSMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[6-(3-fluoro-4-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: 13.778044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98797196
• LogD (pH = 7.4): 0.9895351
• Log P: 0.9895552
• 摩尔折射率: 109.2394 cm^3
• 极化性: 37.717823 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: 1.4
• LOG S: -3.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2