3-{2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylpropanamide

• ChemBase ID: 639811
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C19H29N3O4/c1-20-17(24)8-7-15-5-3-4-6-16(15)21-18(25)22(2)13-19(14-23)9-11-26-12-10-19/h3-6,23H,7-14H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: VSMMNJJNBVEYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylpropanamide
• IUPAC Traditional name: 3-{2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)amino]phenyl}-N-methylpropanamide
• Synonyms: 3-[2-({[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.148951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34282967
• LogD (pH = 7.4): 0.342829
• Log P: 0.34282973
• Molar Refractivity: 101.4849 cm^3
• Polarizability: 38.416103 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.56
• LOG S: -2.68
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7