N-[(5-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase ID: 410382
• Molecular Formular: C20H30N2O4S
• Molecular Mass: 394.5282
• Monoisotopic Mass: 394.19262845
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1c(C)cccc1)C(CO)CC)C)C
• Canonical SMILES: CCC(N(Cc1ccccc1C)Cc1ccc(o1)CN(S(=O)(=O)C)C)CO
• InChI: InChI=1S/C20H30N2O4S/c1-5-18(15-23)22(12-17-9-7-6-8-16(17)2)14-20-11-10-19(26-20)13-21(3)27(4,24)25/h6-11,18,23H,5,12-15H2,1-4H3
• InChIKey: YDCIYWFOGKXOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[(5-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• Synonyms: N-[(5-{[[1-(hydroxymethyl)propyl](2-methylbenzyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84089386
• LogD (pH = 7.4): 0.90807474
• Log P: 2.0451102
• Molar Refractivity: 108.1729 cm^3
• Polarizability: 42.578495 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.09
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 9