N-[(2R)-1-hydroxybutan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 530706
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(C(=O)N[C@@H](CO)CC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC[C@@H](NC(=O)c1coc(c1)CN1CCOCC1)CO
• InChI: InChI=1S/C14H22N2O4/c1-2-12(9-17)15-14(18)11-7-13(20-10-11)8-16-3-5-19-6-4-16/h7,10,12,17H,2-6,8-9H2,1H3,(H,15,18)/t12-/m1/s1
• InChIKey: ILERAEKHDOKTDB-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxybutan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(2R)-1-hydroxybutan-2-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(1R)-1-(hydroxymethyl)propyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.971435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25124556
• LogD (pH = 7.4): 0.073495515
• Log P: 0.079700544
• 摩尔折射率: 75.2763 cm^3
• 极化性: 28.764767 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.2
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6