(1S,2R)-N1-[2-(2-chlorophenyl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 817825
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: [C@@H]1([C@@H](C(=O)NCCc2c(Cl)cccc2)CCCC1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-2-12-21-18(23)15-8-4-5-9-16(15)19(24)22-13-11-14-7-3-6-10-17(14)20/h2-3,6-7,10,15-16H,1,4-5,8-9,11-13H2,(H,21,23)(H,22,24)/t15-,16+/m1/s1
• InChIKey: NPDLFTOFDKLLIS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-[2-(2-chlorophenyl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-[2-(2-chlorophenyl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-allyl-N'-[2-(2-chlorophenyl)ethyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2947965
• LogD (pH = 7.4): 3.2947967
• Log P: 3.2947967
• Molar Refractivity: 96.8587 cm^3
• Polarizability: 37.58137 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.54
• LOG S: -4.77
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7