N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 671195
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12nc(cn1CCS2)CNC(=O)C1CN(C(=O)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H22N4O3S/c1-26-16-5-3-2-4-13(16)10-23-11-14(8-17(23)24)18(25)20-9-15-12-22-6-7-27-19(22)21-15/h2-5,12,14H,6-11H2,1H3,(H,20,25)
• InChIKey: ORZDQYOLSQVUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(2-methoxybenzyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.756602
• LogD (pH = 7.4): 0.7981044
• Log P: 0.7986619
• 摩尔折射率: 103.4435 cm^3
• 极化性: 39.800423 Å^3
• 极化表面积: 76.46 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: 1.47
• LOG S: -3.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5