N-[(5-chloro-2-propoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase ID: 668027
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: C(=O)(C1OCCNC1)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1CNCCO1)Cl
• InChI: InChI=1S/C15H21ClN2O3/c1-2-6-20-13-4-3-12(16)8-11(13)9-18-15(19)14-10-17-5-7-21-14/h3-4,8,14,17H,2,5-7,9-10H2,1H3,(H,18,19)
• InChIKey: XILSZNNTFJXMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]morpholine-2-carboxamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.178257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4481887
• LogD (pH = 7.4): 1.2482836
• Log P: 1.745471
• Molar Refractivity: 81.4699 cm^3
• Polarizability: 32.162426 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.65
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6