N-cyclopropyl-3-[4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 820578
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(Nc1ccc(CCC(=O)NC2CC2)cc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)NC1CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H29N3O3/c24-18(22-16-9-10-16)11-6-15-4-7-17(8-5-15)23-19(25)21-14-20(26)12-2-1-3-13-20/h4-5,7-8,16,26H,1-3,6,9-14H2,(H,22,24)(H2,21,23,25)
• InChIKey: IRIJNJNSBXEVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-cyclopropyl-3-{4-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49436
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0986388
• LogD (pH = 7.4): 2.0986385
• Log P: 2.0986388
• Molar Refractivity: 101.5292 cm^3
• Polarizability: 38.81915 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.4
• LOG S: -3.02
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7