(1S,2R)-N1-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 457946
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-3-14-23-21(27)16-9-5-6-10-17(16)22(28)24-15-13-20-25-18-11-7-8-12-19(18)26(20)4-2/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3,(H,23,27)(H,24,28)/t16-,17+/m1/s1
• InChIKey: UURIGPDDBZREFR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-N'-propylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.528446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.560005
• LogD (pH = 7.4): 2.7244885
• Log P: 2.7270927
• Molar Refractivity: 109.991 cm^3
• Polarizability: 43.87635 Å^3
• Polar Surface Area: 76.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.44
• Polar Surface Area: 76.02 Å^2