ethyl 2-[methyl({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]acetate

• ChemBase编号: 332487
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(n2c(n1)scc2)CN(CC(=O)OCC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCOC(=O)CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C21H26N4O3S/c1-4-28-18(26)15-23(2)14-17-19(22-21-25(17)12-13-29-21)20(27)24(3)11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11,14-15H2,1-3H3
• InChIKey: SQQGDMAGUAAHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]acetate
• IUPAC传统名: ethyl 2-[methyl({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]acetate
• 别名: ethyl N-methyl-N-[(6-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.212007
• LogD (pH = 7.4): 2.3305693
• Log P: 2.332311
• 摩尔折射率: 125.4023 cm^3
• 极化性: 43.293438 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8