methyl 3-[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]propanoate

• ChemBase ID: 694979
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N(C(=O)CCC(=O)OC)(Cc1ncccc1)CC(C)C
• Canonical SMILES: COC(=O)CCC(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C15H22N2O3/c1-12(2)10-17(11-13-6-4-5-9-16-13)14(18)7-8-15(19)20-3/h4-6,9,12H,7-8,10-11H2,1-3H3
• InChIKey: RQVSIUMEPAKCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[(2-methylpropyl)(pyridin-2-ylmethyl)carbamoyl]propanoate
• Synonyms: methyl 4-[isobutyl(pyridin-2-ylmethyl)amino]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2027098
• LogD (pH = 7.4): 1.2201688
• Log P: 1.2203964
• Molar Refractivity: 75.5994 cm^3
• Polarizability: 29.825048 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -1.27
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 8