1-(3-ethoxybenzoyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 576438
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-2-23-17-7-3-6-16(14-17)19(22)21-10-5-9-20(11-12-21)15-18-8-4-13-24-18/h3-4,6-8,13-14H,2,5,9-12,15H2,1H3
• InChIKey: ZHMRRVWECXZXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxybenzoyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-ethoxybenzoyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(3-ethoxybenzoyl)-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71933186
• LogD (pH = 7.4): 2.454375
• Log P: 3.0148087
• Molar Refractivity: 98.5596 cm^3
• Polarizability: 37.608555 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.26
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5