1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea

• ChemBase ID: 691026
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2oc(cc2)C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H21N3O5S/c1-11-5-7-13(24-11)10-19(2)16(20)17-12-6-8-15(23-3)14(9-12)18-25(4,21)22/h5-9,18H,10H2,1-4H3,(H,17,20)
• InChIKey: WXMYJGHJQUIDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea
• IUPAC Traditional name: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea
• Synonyms: N-{2-methoxy-5-[({methyl[(5-methyl-2-furyl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.493563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5206286
• LogD (pH = 7.4): 0.30594632
• Log P: 0.52451175
• Molar Refractivity: 94.6907 cm^3
• Polarizability: 36.166725 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.13
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5