N-(5-chloro-2-methoxyphenyl)-3-[(oxolan-2-ylmethyl)amino]propanamide

• ChemBase ID: 539875
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: c1(NC(=O)CCNCC2OCCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCNCC1CCCO1)Cl
• InChI: InChI=1S/C15H21ClN2O3/c1-20-14-5-4-11(16)9-13(14)18-15(19)6-7-17-10-12-3-2-8-21-12/h4-5,9,12,17H,2-3,6-8,10H2,1H3,(H,18,19)
• InChIKey: MAELWFUEHZYBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[(oxolan-2-ylmethyl)amino]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[(oxolan-2-ylmethyl)amino]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[(tetrahydrofuran-2-ylmethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.264098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3053832
• LogD (pH = 7.4): -0.02589517
• Log P: 1.8213819
• Molar Refractivity: 83.2774 cm^3
• Polarizability: 32.15728 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.2
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7