N-cyclopropyl-3-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 740058
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(CN(C(=O)Nc2ccc(CCC(=O)NC3CC3)cc2)C)c(onc1C)C
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-18(14(2)27-23-13)12-24(3)20(26)22-17-7-4-15(5-8-17)6-11-19(25)21-16-9-10-16/h4-5,7-8,16H,6,9-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: NHNFEBIUEMBPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)phenyl]propanamide
• Synonyms: N-cyclopropyl-3-[4-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3980665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7092851
• LogD (pH = 7.4): 1.7093267
• Log P: 1.7093277
• Molar Refractivity: 105.0256 cm^3
• Polarizability: 38.836033 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.52
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7