4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 491756
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCCS(=O)(=O)N
• InChI: InChI=1S/C18H27N3O3S/c19-25(23,24)12-3-7-18(22)21-9-4-8-20(10-11-21)17-13-15-5-1-2-6-16(15)14-17/h1-2,5-6,17H,3-4,7-14H2,(H2,19,23,24)
• InChIKey: ARHSKQPZXHDYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7276819
• LogD (pH = 7.4): -1.0155214
• Log P: 0.28087568
• Molar Refractivity: 98.6082 cm^3
• Polarizability: 38.872734 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.98
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5