(2R,6S)-2,6-dimethyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine

• ChemBase编号: 767702
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C19H21N5O4/c1-13-8-23(9-14(2)27-13)19(25)18-7-17(28-22-18)10-26-16-5-3-15(4-6-16)24-12-20-11-21-24/h3-7,11-14H,8-10H2,1-2H3/t13-,14+
• InChIKey: SBQKONZQLSDGKW-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5222876
• LogD (pH = 7.4): 1.5223842
• Log P: 1.5223854
• 摩尔折射率: 102.401 cm^3
• 极化性: 38.527267 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.5
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5