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

• ChemBase编号: 738249
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1onc(c1)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1onc(c1)C
• InChI: InChI=1S/C19H25N5O3S/c1-12-7-15(27-21-12)10-22(4)11-16-17(20-19-24(16)5-6-28-19)18(25)23-8-13(2)26-14(3)9-23/h5-7,13-14H,8-11H2,1-4H3/t13-,14+
• InChIKey: CCMVODSTSYABRX-OKILXGFUSA-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)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26197731
• LogD (pH = 7.4): 1.0629472
• Log P: 1.0935308
• 摩尔折射率: 118.8681 cm^3
• 极化性: 40.298042 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.53
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5