1-{[(3-chloro-2-propoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 618625
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H22ClN3O3/c1-2-10-23-13-11(17)6-5-7-12(13)19-15(22)20-16(14(18)21)8-3-4-9-16/h5-7H,2-4,8-10H2,1H3,(H2,18,21)(H2,19,20,22)
• InChIKey: RHYTUDHSEMSYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3-chloro-2-propoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-{[(3-chloro-2-propoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• Synonyms: 1-({[(3-chloro-2-propoxyphenyl)amino]carbonyl}amino)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.6806803
• Molar Refractivity: 89.3948 cm^3
• Polarizability: 34.179745 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.7640915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.68068
• LogD (pH = 7.4): 2.6806624

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -4.02
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3