1-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 794284
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N1CCN(Cc2ccc(cc2)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H27N3O3S/c1-23-17-7-5-16(6-8-17)15-18-9-4-12-20(14-13-18)24(21,22)19-10-2-3-11-19/h5-8H,2-4,9-15H2,1H3
• InChIKey: FHTUONWOIWTUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(4-methoxybenzyl)-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.74632317
• LogD (pH = 7.4): 0.6315028
• Log P: 0.78307897
• Molar Refractivity: 95.9607 cm^3
• Polarizability: 38.169464 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -1.15
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3