N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 644991
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)NCCC2OCCN(CC(C)(C)C)C2)oncc1
• Canonical SMILES: O=C(c1ccno1)NCCC1OCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-15(2,3)11-18-8-9-20-12(10-18)4-6-16-14(19)13-5-7-17-21-13/h5,7,12H,4,6,8-11H2,1-3H3,(H,16,19)
• InChIKey: KKPDHAMUVZWZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: N-{2-[4-(2,2-dimethylpropyl)morpholin-2-yl]ethyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4292345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5007629
• LogD (pH = 7.4): 0.2500633
• Log P: 0.8742836
• 摩尔折射率: 81.1241 cm^3
• 极化性: 30.93382 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.79
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6