N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 550507
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(n2c(n1)scc2)CN1CCOCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCOCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-22(8-7-16-5-3-2-4-6-16)19(25)18-17(15-23-9-12-26-13-10-23)24-11-14-27-20(24)21-18/h2-6,11,14H,7-10,12-13,15H2,1H3
• InChIKey: OSGVWUSUMDTNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9730003
• LogD (pH = 7.4): 2.1306942
• Log P: 2.1331253
• 摩尔折射率: 118.8745 cm^3
• 极化性: 40.637608 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6