3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase编号: 381584
• 分子式: C21H25FN4O3S
• 平均质量: 432.5116032
• 单一同位素质量: 432.1631399
• SMILES: c12nc(cn1CCS2)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cn3c(n2)SCC3)CCC(=O)N1
• InChI: InChI=1S/C21H25FN4O3S/c1-29-17-10-14(2-3-16(17)22)11-21(7-5-19(28)25-21)6-4-18(27)23-12-15-13-26-8-9-30-20(26)24-15/h2-3,10,13H,4-9,11-12H2,1H3,(H,23,27)(H,25,28)
• InChIKey: DQMTVKOBJJQEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.166928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5728297
• LogD (pH = 7.4): 1.614332
• Log P: 1.61489
• 摩尔折射率: 112.5311 cm^3
• 极化性: 43.186783 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7