4-{[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase编号: 518444
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2C(C=CC2)CCC)noc(c1)CN1CCOCC1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N3O3/c1-2-4-13-5-3-6-19(13)16(20)15-11-14(22-17-15)12-18-7-9-21-10-8-18/h3,5,11,13H,2,4,6-10,12H2,1H3
• InChIKey: AFWBYNWMGXZMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2333657
• LogD (pH = 7.4): 1.4012666
• Log P: 1.4038882
• 摩尔折射率: 85.3879 cm^3
• 极化性: 31.800232 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5