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

• ChemBase编号: 823430
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-14-10-17(20-26-14)18-4-2-3-5-22(18)19(23)15-11-16(25-13-15)12-21-6-8-24-9-7-21/h10-11,13,18H,2-9,12H2,1H3
• InChIKey: DFYCWRSOIMERME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}-2-furyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.157129
• LogD (pH = 7.4): 1.4805855
• Log P: 1.4867554
• 摩尔折射率: 97.5073 cm^3
• 极化性: 36.599865 Å^3
• 极化表面积: 71.95 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: 0.09
• LOG S: -3.21
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4