2,5-dimethyl-N-[(1R,3S)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}cyclopentyl]furan-3-carboxamide

• ChemBase ID: 608777
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N(Cc3nc(no3)C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)[C@H]1CC[C@H](C1)NC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H24N4O4/c1-10-7-15(11(2)25-10)17(23)20-14-6-5-13(8-14)18(24)22(4)9-16-19-12(3)21-26-16/h7,13-14H,5-6,8-9H2,1-4H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: YXUBBUWRPDQVFZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[(1R,3S)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}cyclopentyl]furan-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[(1R,3S)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}cyclopentyl]furan-3-carboxamide
• Synonyms: 2,5-dimethyl-N-[(1R*,3S*)-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)cyclopentyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9223528
• LogD (pH = 7.4): 0.9223531
• Log P: 0.9223531
• Molar Refractivity: 96.2947 cm^3
• Polarizability: 35.35817 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -2.31
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 5