N-(oxan-2-ylmethyl)-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 428379
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C(=O)(NCC1OCCCC1)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)NCC1CCCCO1
• InChI: InChI=1S/C18H22N2O2S/c21-18(20-12-16-7-1-2-9-22-16)14-5-3-6-15(11-14)19-13-17-8-4-10-23-17/h3-6,8,10-11,16,19H,1-2,7,9,12-13H2,(H,20,21)
• InChIKey: BXSXXXFZQQVWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-(tetrahydro-2H-pyran-2-ylmethyl)-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0199986
• LogD (pH = 7.4): 3.0208418
• Log P: 3.0208526
• Molar Refractivity: 94.5851 cm^3
• Polarizability: 35.4018 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.87
• LOG S: -4.06
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6