N-[(5-{[(3S)-3-ethylmorpholin-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 403346
• 分子式: C14H24N2O4S
• 平均质量: 316.41636
• 单一同位素质量: 316.14567826
• SMILES: S(=O)(=O)(N(Cc1oc(CN2[C@H](COCC2)CC)cc1)C)C
• Canonical SMILES: CC[C@H]1COCCN1Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N2O4S/c1-4-12-11-19-8-7-16(12)10-14-6-5-13(20-14)9-15(2)21(3,17)18/h5-6,12H,4,7-11H2,1-3H3/t12-/m0/s1
• InChIKey: MCJPHYHRHJFFET-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3S)-3-ethylmorpholin-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[(3S)-3-ethylmorpholin-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[(3S)-3-ethylmorpholin-4-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0926104
• LogD (pH = 7.4): 0.1697434
• Log P: 0.27881724
• 摩尔折射率: 81.3013 cm^3
• 极化性: 32.45157 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.14
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5