N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)ethanediamide

• ChemBase ID: 686015
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(C(=O)Nc1ccc(cc1)C)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3S/c1-14-4-6-16(7-5-14)20-18(22)19(23)21(11-15-8-10-25-13-15)12-17-3-2-9-24-17/h4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,20,22)
• InChIKey: LBKKRVKIQXDSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)ethanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)ethanediamide
• Synonyms: N'-(4-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.247885
• LogD (pH = 7.4): 3.2478495
• Log P: 3.2478852
• Molar Refractivity: 99.3458 cm^3
• Polarizability: 37.45324 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: 3.49
• LOG S: -4.79
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6