N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-{4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 332643
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(c(onc1C)C)CNC(=O)CC1N(C(=O)Cn2nccc2C)CCOC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1nccc1C)NCc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O4/c1-12-4-5-20-23(12)10-18(25)22-6-7-26-11-15(22)8-17(24)19-9-16-13(2)21-27-14(16)3/h4-5,15H,6-11H2,1-3H3,(H,19,24)
• InChIKey: MBIRNKJQSYTMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-{4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-{4-[2-(5-methylpyrazol-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-{4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.871163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8883593
• LogD (pH = 7.4): -0.88799846
• Log P: -0.8879939
• 摩尔折射率: 109.8547 cm^3
• 极化性: 37.066723 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.02
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6