6-(4-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 370886
• 分子式: C18H15ClN4O2S
• 平均质量: 386.8553
• 单一同位素质量: 386.06042442
• SMILES: n12c(C(=O)N(Cc3onc(c3)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H15ClN4O2S/c1-11-7-14(25-21-11)8-22(2)17(24)16-10-26-18-20-15(9-23(16)18)12-3-5-13(19)6-4-12/h3-7,9-10H,8H2,1-2H3
• InChIKey: QWMVUBMSVFCMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]imidazo[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): 2.787157
• LogD (pH = 7.4): 2.7887344
• Log P: 2.7887545
• 摩尔折射率: 112.3543 cm^3
• 极化性: 38.68688 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.57
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4