5-({[2-(cyclohex-1-en-1-yl)ethyl](cyclopropylmethyl)carbamoyl}amino)-2-methoxybenzamide

• ChemBase ID: 640511
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C(=O)N)cc(NC(=O)N(CC2CC2)CCC2=CCCCC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-19-10-9-17(13-18(19)20(22)25)23-21(26)24(14-16-7-8-16)12-11-15-5-3-2-4-6-15/h5,9-10,13,16H,2-4,6-8,11-12,14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: OZPCPKYMPZIFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(cyclohex-1-en-1-yl)ethyl](cyclopropylmethyl)carbamoyl}amino)-2-methoxybenzamide
• IUPAC Traditional name: 5-({[2-(cyclohex-1-en-1-yl)ethyl](cyclopropylmethyl)carbamoyl}amino)-2-methoxybenzamide
• Synonyms: 5-({[(2-cyclohex-1-en-1-ylethyl)(cyclopropylmethyl)amino]carbonyl}amino)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.174111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8736277
• LogD (pH = 7.4): 2.873628
• Log P: 2.873628
• Molar Refractivity: 108.1477 cm^3
• Polarizability: 40.257122 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -5.09
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8