3-(hydroxymethyl)-N-[3-(3-phenylpropoxy)phenyl]morpholine-4-carboxamide

• ChemBase ID: 747909
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(N1C(COCC1)CO)Nc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-15-19-16-26-13-11-23(19)21(25)22-18-9-4-10-20(14-18)27-12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14,19,24H,5,8,11-13,15-16H2,(H,22,25)
• InChIKey: ZAWUQYGMTQSIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-N-[3-(3-phenylpropoxy)phenyl]morpholine-4-carboxamide
• IUPAC Traditional name: 3-(hydroxymethyl)-N-[3-(3-phenylpropoxy)phenyl]morpholine-4-carboxamide
• Synonyms: 3-(hydroxymethyl)-N-[3-(3-phenylpropoxy)phenyl]morpholine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.12
• Polar Surface Area: 71.03 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.940942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.775959
• LogD (pH = 7.4): 2.7759578
• Log P: 2.775959
• Molar Refractivity: 104.8599 cm^3
• Polarizability: 40.01496 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7