cyclopentyl 4-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]amino}benzoate

• ChemBase ID: 318903
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N(Cc1cc(no1)C(C)C)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: CC(c1noc(c1)CN(C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)19-12-18(28-23-19)13-24(3)21(26)22-16-10-8-15(9-11-16)20(25)27-17-6-4-5-7-17/h8-12,14,17H,4-7,13H2,1-3H3,(H,22,26)
• InChIKey: KIMDSHRHJQOIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]amino}benzoate
• IUPAC Traditional name: cyclopentyl 4-({[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}amino)benzoate
• Synonyms: cyclopentyl 4-({[[(3-isopropylisoxazol-5-yl)methyl](methyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.066851
• LogD (pH = 7.4): 4.066851
• Log P: 4.0668535
• Molar Refractivity: 107.5546 cm^3
• Polarizability: 40.288383 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -4.73
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7