({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 682627
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(nc2n(c1CNCc1ccc(cc1)OC)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)CNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H26N4O3S/c1-14-12-24(13-15(2)28-14)20(26)19-18(25-8-9-29-21(25)23-19)11-22-10-16-4-6-17(27-3)7-5-16/h4-9,14-15,22H,10-13H2,1-3H3/t14-,15+
• InChIKey: LBRLNPWXTNFQAS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(4-methoxyphenyl)methyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(4-methoxyphenyl)methyl]amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(4-methoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13214351
• LogD (pH = 7.4): 1.5808189
• Log P: 2.136895
• 摩尔折射率: 124.1256 cm^3
• 极化性: 43.168495 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.16
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5