N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanediamide

• ChemBase ID: 464598
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)CC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ccsc1)CC1CCCO1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3S/c1-15-4-2-5-17(10-15)21-19(23)11-20(24)22(12-16-7-9-26-14-16)13-18-6-3-8-25-18/h2,4-5,7,9-10,14,18H,3,6,8,11-13H2,1H3,(H,21,23)
• InChIKey: YEENGNQVGXZLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanediamide
• IUPAC Traditional name: N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanediamide
• Synonyms: N'-(3-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1805196
• LogD (pH = 7.4): 3.1805189
• Log P: 3.1805196
• Molar Refractivity: 103.895 cm^3
• Polarizability: 39.291283 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.82
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7