N-methyl-5-{[methyl(2-phenoxyethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 656561
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(c(n2c(n1)scc2)CN(CCOc1ccccc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)CCOc1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c1-27(15-17-31-21-11-7-4-8-12-21)19-22-23(26-25-29(22)16-18-32-25)24(30)28(2)14-13-20-9-5-3-6-10-20/h3-12,16,18H,13-15,17,19H2,1-2H3
• InChIKey: CQXPVGZEVCIYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(2-phenoxyethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(2-phenoxyethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-{[methyl(2-phenoxyethyl)amino]methyl}-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): 2.200818
• LogD (pH = 7.4): 3.7434475
• Log P: 3.9956753
• 摩尔折射率: 140.3522 cm^3
• 极化性: 49.09088 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 10