1-(2,3-dihydro-1H-inden-4-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 350513
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O3S/c20-16(17-9-12-23(21,22)19-10-1-2-11-19)18-15-8-4-6-13-5-3-7-14(13)15/h4,6,8H,1-3,5,7,9-12H2,(H2,17,18,20)
• InChIKey: NWKHSHQHBBLSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.676679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4073366
• LogD (pH = 7.4): 1.4073364
• Log P: 1.4073366
• Molar Refractivity: 90.9317 cm^3
• Polarizability: 34.80953 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.87
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4