N-(3-{[(2-propoxyethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide

• ChemBase ID: 792611
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)NCCOCCC)ccc1)C1CCCC1
• Canonical SMILES: CCCOCCNC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-11-24-12-10-19-18(23)21-16-9-5-8-15(13-16)20-17(22)14-6-3-4-7-14/h5,8-9,13-14H,2-4,6-7,10-12H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: SAEXUYRXKWMEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-propoxyethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(3-{[(2-propoxyethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• Synonyms: N-[3-({[(2-propoxyethyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153887
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8400855
• LogD (pH = 7.4): 2.8400848
• Log P: 2.8400855
• Molar Refractivity: 96.2747 cm^3
• Polarizability: 35.927402 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.09
• LOG S: -4.27
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8