4-[(2S)-1-(5-phenyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 419721
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnoc1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C19H21N3O4/c23-18(15-13-20-26-17(15)14-5-2-1-3-6-14)22-8-4-7-16(22)19(24)21-9-11-25-12-10-21/h1-3,5-6,13,16H,4,7-12H2/t16-/m0/s1
• InChIKey: OHNRIVNYHFKHQW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-(5-phenyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-(5-phenyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(5-phenylisoxazol-4-yl)carbonyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.973534
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.720656
• LogD (pH = 7.4): 0.7206563
• Log P: 0.7206563
• 摩尔折射率: 95.4465 cm^3
• 极化性: 37.142395 Å^3
• 极化表面积: 75.88 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: -0.63
• LOG S: -2.56
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3