4-[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 822157
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C(=O)([C@H]1N(Cc2onc(c2)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1onc(c1)C)N1CCOCC1
• InChI: InChI=1S/C14H21N3O3/c1-11-9-12(20-15-11)10-17-4-2-3-13(17)14(18)16-5-7-19-8-6-16/h9,13H,2-8,10H2,1H3/t13-/m0/s1
• InChIKey: PRZJAUILRILFTF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(3-methylisoxazol-5-yl)methyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6864824
• LogD (pH = 7.4): -0.3049989
• Log P: -0.1517946
• 摩尔折射率: 74.5727 cm^3
• 极化性: 28.505074 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3