ethyl 3-{[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]methyl}morpholine-4-carboxylate

• ChemBase编号: 391300
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: N1(C(=O)OCC)C(CC(=O)N(Cc2nocc2)C)COCC1
• Canonical SMILES: CN(C(=O)CC1COCCN1C(=O)OCC)Cc1ccon1
• InChI: InChI=1S/C14H21N3O5/c1-3-21-14(19)17-5-7-20-10-12(17)8-13(18)16(2)9-11-4-6-22-15-11/h4,6,12H,3,5,7-10H2,1-2H3
• InChIKey: UEMMHVAWOUZYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]methyl}morpholine-4-carboxylate
• IUPAC传统名: ethyl 3-{[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]methyl}morpholine-4-carboxylate
• 别名: ethyl 3-{2-[(3-isoxazolylmethyl)(methyl)amino]-2-oxoethyl}-4-morpholinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23967467
• LogD (pH = 7.4): -0.23967452
• Log P: -0.23967452
• 摩尔折射率: 77.3082 cm^3
• 极化性: 29.794695 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.66
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6