3-(5-methylfuran-2-yl)-N-[(1s,4s)-4-aminocyclohexyl]benzamide

• ChemBase ID: 785642
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(oc(cc1)C)c1cc(C(=O)N[C@@H]2CC[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H22N2O2/c1-12-5-10-17(22-12)13-3-2-4-14(11-13)18(21)20-16-8-6-15(19)7-9-16/h2-5,10-11,15-16H,6-9,19H2,1H3,(H,20,21)/t15-,16+
• InChIKey: RSLFFFNGYICNAE-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-[(1s,4s)-4-aminocyclohexyl]benzamide
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-N-[(1s,4s)-4-aminocyclohexyl]benzamide
• Synonyms: N-(cis-4-aminocyclohexyl)-3-(5-methyl-2-furyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981476
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.76252526
• LogD (pH = 7.4): -0.3092557
• Log P: 2.2602658
• Molar Refractivity: 87.0511 cm^3
• Polarizability: 34.60094 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -3.77
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3