3-acetamido-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 548697
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N(C(=O)c1cc(NC(=O)C)ccc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)20-17-5-2-4-16(10-17)19(23)21(11-15-7-9-25-13-15)12-18-6-3-8-24-18/h2,4-5,7,9-10,13,18H,3,6,8,11-12H2,1H3,(H,20,22)
• InChIKey: YWLGWKBYRQJMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-acetamido-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 3-(acetylamino)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4324527
• LogD (pH = 7.4): 2.4324527
• Log P: 2.4324527
• Molar Refractivity: 99.7659 cm^3
• Polarizability: 37.314903 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.08
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6