N-cycloheptyl-N-[(3-methoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase ID: 738916
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)C1CCCCCC1)C1OCCNC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)C1CNCCO1)C1CCCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-18-10-6-7-16(13-18)15-22(17-8-4-2-3-5-9-17)20(23)19-14-21-11-12-25-19/h6-7,10,13,17,19,21H,2-5,8-9,11-12,14-15H2,1H3
• InChIKey: CAGWMAYHIUSJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-N-[(3-methoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-cycloheptyl-N-[(3-methoxyphenyl)methyl]morpholine-2-carboxamide
• Synonyms: N-cycloheptyl-N-(3-methoxybenzyl)morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.923199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5362927
• LogD (pH = 7.4): 2.2326818
• Log P: 2.7296112
• Molar Refractivity: 97.9044 cm^3
• Polarizability: 38.751442 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.9
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5