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

• ChemBase编号: 707645
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)noc(c1)CN1CCOCC1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-14-4-2-3-5-22(14)15-11-21(12-15)18(23)17-10-16(25-19-17)13-20-6-8-24-9-7-20/h10,14-15H,2-9,11-13H2,1H3
• InChIKey: FDYRZTAKUUBYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• IUPAC传统名: 4-({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• 别名: 4-[(3-{[3-(2-methylpiperidin-1-yl)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): -1.3361903
• LogD (pH = 7.4): 0.4707667
• Log P: 0.83835924
• 摩尔折射率: 95.7756 cm^3
• 极化性: 36.52594 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.41
• LOG S: -1.85
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4