6-(3-chlorophenyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 595719
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: n12c(C(=O)N(CC3CN(C(=O)C3)CC)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H21ClN4O2S/c1-3-24-10-13(7-18(24)26)9-23(2)19(27)17-12-28-20-22-16(11-25(17)20)14-5-4-6-15(21)8-14/h4-6,8,11-13H,3,7,9-10H2,1-2H3
• InChIKey: XUPPVHQKPJYUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1360805
• LogD (pH = 7.4): 2.1376474
• Log P: 2.1376674
• 摩尔折射率: 121.7741 cm^3
• 极化性: 42.86468 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4