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

• ChemBase编号: 636096
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(nc2n(c1CNCCc1c(OC)cccc1)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1CCNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H28N4O3S/c1-15-13-25(14-16(2)29-15)21(27)20-18(26-10-11-30-22(26)24-20)12-23-9-8-17-6-4-5-7-19(17)28-3/h4-7,10-11,15-16,23H,8-9,12-14H2,1-3H3/t15-,16+
• InChIKey: ASAHVBKBDZSENO-IYBDPMFKSA-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)[2-(2-methoxyphenyl)ethyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[2-(2-methoxyphenyl)ethyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-(2-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38740823
• LogD (pH = 7.4): 1.2820759
• Log P: 2.4255562
• 摩尔折射率: 128.8806 cm^3
• 极化性: 44.933105 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.79
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6