(3S)-3-ethyl-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]morpholine

• ChemBase编号: 348875
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(C(=O)N2[C@H](COCC2)CC)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCOC[C@@H]1CC
• InChI: InChI=1S/C13H20N2O4/c1-4-10-7-18-6-5-15(10)13(16)12-11(8-17-3)9(2)19-14-12/h10H,4-8H2,1-3H3/t10-/m0/s1
• InChIKey: SEQAOVSLZHFMAG-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]morpholine
• 别名: (3S)-3-ethyl-4-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81756896
• LogD (pH = 7.4): 0.817569
• Log P: 0.817569
• 摩尔折射率: 70.7339 cm^3
• 极化性: 26.3983 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.6
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4