N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 524375
• 分子式: C15H25N3O5
• 平均质量: 327.3761
• 单一同位素质量: 327.17942092
• SMILES: n1c(coc1C)CN1C(CC(=O)NC(CO)(CO)C)COCC1
• Canonical SMILES: OCC(NC(=O)CC1COCCN1Cc1coc(n1)C)(CO)C
• InChI: InChI=1S/C15H25N3O5/c1-11-16-12(7-23-11)6-18-3-4-22-8-13(18)5-14(21)17-15(2,9-19)10-20/h7,13,19-20H,3-6,8-10H2,1-2H3,(H,17,21)
• InChIKey: HHODDUFIOJLTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.684153
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2626514
• LogD (pH = 7.4): -2.0101845
• Log P: -2.0057936
• 摩尔折射率: 82.3692 cm^3
• 极化性: 32.377808 Å^3
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -2.25
• LOG S: -0.98
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 7