2-chloro-5-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-propylbenzamide

• ChemBase ID: 440600
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NCC2COCCC2)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NCC1CCCOC1
• InChI: InChI=1S/C17H24ClN3O3/c1-2-7-19-16(22)14-9-13(5-6-15(14)18)21-17(23)20-10-12-4-3-8-24-11-12/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: TURIXSJKPXEJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-5-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-propylbenzamide
• Synonyms: 2-chloro-N-propyl-5-({[(tetrahydro-2H-pyran-3-ylmethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979079
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1221216
• LogD (pH = 7.4): 2.1221206
• Log P: 2.1221216
• Molar Refractivity: 95.7416 cm^3
• Polarizability: 35.809418 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.09
• LOG S: -3.56
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6