2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 560605
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(scc1CN(C(=O)CN1C[C@H](O[C@H](C1)C)C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-9-22(10-15(2)24-14)12-18(23)21(3)11-17-13-25-19(20-17)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3/t14-,15+
• InChIKey: OTLFVUADSGHHOS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7838634
• LogD (pH = 7.4): 2.3952656
• Log P: 2.41272
• 摩尔折射率: 110.0008 cm^3
• 极化性: 39.488247 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5