cyclopentyl 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]benzoate

• ChemBase ID: 444065
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCC2(CO)CCOCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C20H28N2O5/c23-14-20(9-11-26-12-10-20)13-21-19(25)22-16-7-5-15(6-8-16)18(24)27-17-3-1-2-4-17/h5-8,17,23H,1-4,9-14H2,(H2,21,22,25)
• InChIKey: UEGVBWDEZKEPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]benzoate
• IUPAC Traditional name: cyclopentyl 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]benzoate
• Synonyms: cyclopentyl 4-{[({[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.787008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9782821
• LogD (pH = 7.4): 1.9782804
• Log P: 1.9782821
• Molar Refractivity: 102.3992 cm^3
• Polarizability: 39.07434 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.62
• LOG S: -4.18
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7