N-(3-methylphenyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 734476
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: s1c(C2N(CC3CCOCC3)CCC2)ccc1C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1CC1CCOCC1
• InChI: InChI=1S/C22H28N2O2S/c1-16-4-2-5-18(14-16)23-22(25)21-8-7-20(27-21)19-6-3-11-24(19)15-17-9-12-26-13-10-17/h2,4-5,7-8,14,17,19H,3,6,9-13,15H2,1H3,(H,23,25)
• InChIKey: CVQCULXBJXWMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-methylphenyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(3-methylphenyl)-5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.506001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2020237
• LogD (pH = 7.4): 2.7429335
• Log P: 4.452621
• Molar Refractivity: 112.3541 cm^3
• Polarizability: 42.54568 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -5.16
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5