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

• ChemBase编号: 844860
• 分子式: C19H19FN4O3S
• 平均质量: 402.4425632
• 单一同位素质量: 402.11618971
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C19H19FN4O3S/c1-11-17(25)22(2)6-7-23(11)18(26)15-10-28-19-21-14(9-24(15)19)12-4-5-16(27-3)13(20)8-12/h4-5,8-11H,6-7H2,1-3H3/t11-/m0/s1
• InChIKey: HCFZWEOSZNQLPM-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.66233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5434179
• LogD (pH = 7.4): 1.544963
• Log P: 1.5449828
• 摩尔折射率: 113.9306 cm^3
• 极化性: 39.54682 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.82
• LOG S: -3.15
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2