4-(dimethyl-1,2-oxazole-4-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 346329
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCOC(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-14-20(15(2)26-22-14)21(24)23-10-11-25-18(13-23)12-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,18H,10-13H2,1-2H3
• InChIKey: SNADGFOBYBLYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8105836
• LogD (pH = 7.4): 2.8105927
• Log P: 2.810593
• 摩尔折射率: 100.6755 cm^3
• 极化性: 38.938335 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3