1-(pyrrolidine-1-sulfonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase ID: 691409
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H29N3O3S/c23-26(24,21-8-3-4-9-21)22-12-10-20(11-13-22)16-17-7-14-25-19-6-2-1-5-18(19)15-17/h1-2,5-6,17H,3-4,7-16H2
• InChIKey: RMMFESKYYWYMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• Synonyms: 1-(pyrrolidin-1-ylsulfonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33662495
• LogD (pH = 7.4): 1.1423018
• Log P: 1.347789
• Molar Refractivity: 103.1913 cm^3
• Polarizability: 41.050957 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -2.17
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2