N-[3-({[(butylcarbamoyl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 690594
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(N(CC(=O)NCCCC)C)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)COc1cccc(c1)NC(=O)CC)C
• InChI: InChI=1S/C18H27N3O4/c1-4-6-10-19-17(23)12-21(3)18(24)13-25-15-9-7-8-14(11-15)20-16(22)5-2/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: SKMKSEFDOOSNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(butylcarbamoyl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-(3-{[(butylcarbamoyl)methyl(methyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-(3-{2-[[2-(butylamino)-2-oxoethyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0908294
• LogD (pH = 7.4): 1.0908291
• Log P: 1.0908294
• Molar Refractivity: 96.3884 cm^3
• Polarizability: 36.74427 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.57
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10