methyl (2S)-3-methyl-2-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate

• ChemBase编号: 381645
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n12c(C(=O)N[C@H](C(=O)OC)C(C)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C19H21N3O3S/c1-11(2)16(18(24)25-4)21-17(23)15-10-26-19-20-14(9-22(15)19)13-8-6-5-7-12(13)3/h5-11,16H,1-4H3,(H,21,23)/t16-/m0/s1
• InChIKey: WMQIZTSAIGTNSD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
• 别名: methyl N-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 15.04397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4126098
• LogD (pH = 7.4): 3.414182
• Log P: 3.4142022
• 摩尔折射率: 111.5136 cm^3
• 极化性: 39.347603 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4