2-methyl-N-(4-{[(2R)-pyrrolidin-2-ylmethyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase ID: 336008
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@@H]3NCCC3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NC[C@H]1CCCN1
• InChI: InChI=1S/C18H21N3O3/c1-12-16(8-10-24-12)18(23)21-14-6-4-13(5-7-14)17(22)20-11-15-3-2-9-19-15/h4-8,10,15,19H,2-3,9,11H2,1H3,(H,20,22)(H,21,23)/t15-/m1/s1
• InChIKey: JTKHGTKUPSXSPB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(4-{[(2R)-pyrrolidin-2-ylmethyl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-(4-{[(2R)-pyrrolidin-2-ylmethyl]carbamoyl}phenyl)furan-3-carboxamide
• Synonyms: 2-methyl-N-[4-({[(2R)-pyrrolidin-2-ylmethyl]amino}carbonyl)phenyl]-3-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.49
• LOG S: -2.86
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.655093
• LogD (pH = 7.4): -1.319282
• Log P: 1.4214476
• Molar Refractivity: 93.1653 cm^3
• Polarizability: 34.423317 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.229445
• H Acceptors: 3