4-{[3-(3-phenoxyazetidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase编号: 452424
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CC(C2)Oc2ccccc2)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-18(21-12-16(13-21)24-14-4-2-1-3-5-14)17-10-15(25-19-17)11-20-6-8-23-9-7-20/h1-5,10,16H,6-9,11-13H2
• InChIKey: SJCVQAHGJZDZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-phenoxyazetidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(3-phenoxyazetidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(3-phenoxyazetidin-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0262346
• LogD (pH = 7.4): 1.1942002
• Log P: 1.1968231
• 摩尔折射率: 91.7479 cm^3
• 极化性: 34.962368 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: -1.46
• LOG S: -1.77
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5