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

• ChemBase编号: 330913
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(C(=O)N2CC(C2)Oc2ccc(F)cc2)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O4/c19-13-1-3-14(4-2-13)25-16-11-22(12-16)18(23)17-9-15(26-20-17)10-21-5-7-24-8-6-21/h1-4,9,16H,5-8,10-12H2
• InChIKey: IVNRDFHCMZJNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• IUPAC传统名: 4-({3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• 别名: 4-[(3-{[3-(4-fluorophenoxy)azetidin-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): 1.1689365
• LogD (pH = 7.4): 1.3369021
• Log P: 1.3395251
• 摩尔折射率: 91.9643 cm^3
• 极化性: 34.70379 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: -1.33
• LOG S: -2.01
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5