N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 717105
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CC)C1)CCCN1CCOCC1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C19H30N4O4/c1-2-16-12-17(27-21-16)13-20-19(25)15-4-5-18(24)23(14-15)7-3-6-22-8-10-26-11-9-22/h12,15H,2-11,13-14H2,1H3,(H,20,25)
• InChIKey: DDVMKLDVQWFIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.456879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8290844
• LogD (pH = 7.4): -0.53438956
• Log P: -0.4149497
• 摩尔折射率: 101.6699 cm^3
• 极化性: 38.93398 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.05
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7