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

• ChemBase编号: 513706
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(n2c(nc(c2)c2cc(OC)ccc2)sc1)C(=O)N1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C19H20N4O3S/c1-12-17(24)21(2)7-8-22(12)18(25)16-11-27-19-20-15(10-23(16)19)13-5-4-6-14(9-13)26-3/h4-6,9-12H,7-8H2,1-3H3/t12-/m0/s1
• InChIKey: QYZWRMCEXDZFGQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-{[6-(3-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): 1.4007287
• LogD (pH = 7.4): 1.4022613
• Log P: 1.4022808
• 摩尔折射率: 113.7142 cm^3
• 极化性: 39.83121 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: 2.79
• LOG S: -2.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2