(1S,2R)-N1-(furan-2-ylmethyl)-N2-(prop-2-en-1-yl)-N1-(prop-2-yn-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 379060
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)N(Cc1occc1)CC#C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1ccco1)CC#C
• InChI: InChI=1S/C19H24N2O3/c1-3-11-20-18(22)16-9-5-6-10-17(16)19(23)21(12-4-2)14-15-8-7-13-24-15/h2-3,7-8,13,16-17H,1,5-6,9-12,14H2,(H,20,22)/t16-,17+/m1/s1
• InChIKey: NWCSEIFDWJHGES-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-(furan-2-ylmethyl)-N2-(prop-2-en-1-yl)-N1-(prop-2-yn-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-(furan-2-ylmethyl)-N2-(prop-2-en-1-yl)-N1-(prop-2-yn-1-yl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-allyl-N-(2-furylmethyl)-N-prop-2-yn-1-ylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9140964
• LogD (pH = 7.4): 1.9140966
• Log P: 1.9140966
• Molar Refractivity: 92.1667 cm^3
• Polarizability: 35.170994 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.84
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8