N-[(5-oxopyrrolidin-2-yl)methyl]-6-phenyl-N-(propan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 513619
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1csc2n1cc(n2)c1ccccc1)CC1CCC(=O)N1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13(2)23(10-15-8-9-18(25)21-15)19(26)17-12-27-20-22-16(11-24(17)20)14-6-4-3-5-7-14/h3-7,11-13,15H,8-10H2,1-2H3,(H,21,25)
• InChIKey: VVJSRGQBNISOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxopyrrolidin-2-yl)methyl]-6-phenyl-N-(propan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.960221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1247432
• LogD (pH = 7.4): 2.1263156
• Log P: 2.1263359
• 摩尔折射率: 116.1524 cm^3
• 极化性: 40.9771 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4