1-[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonyl]-1,4-diazepane

• ChemBase ID: 691479
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2C(C=CC2)CCC)ccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-6-17-8-4-13-22(17)19(23)16-7-3-9-18(15-16)26(24,25)21-12-5-10-20-11-14-21/h3-4,7-9,15,17,20H,2,5-6,10-14H2,1H3
• InChIKey: HPGFASXZTKIEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonyl]-1,4-diazepane
• IUPAC Traditional name: 1-[3-(2-propyl-2,5-dihydropyrrole-1-carbonyl)benzenesulfonyl]-1,4-diazepane
• Synonyms: 1-({3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}sulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8724111
• LogD (pH = 7.4): 0.8616126
• Log P: 1.5880094
• Molar Refractivity: 104.3953 cm^3
• Polarizability: 40.365963 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.55
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4