[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]diethylamine

• ChemBase ID: 395764
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cccc2)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NCC1COc2c(C1)cccc2)CC
• InChI: InChI=1S/C14H22N2O3S/c1-3-16(4-2)20(17,18)15-10-12-9-13-7-5-6-8-14(13)19-11-12/h5-8,12,15H,3-4,9-11H2,1-2H3
• InChIKey: VBMKCMUDBLLTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]diethylamine
• IUPAC Traditional name: [(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]diethylamine
• Synonyms: N'-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-diethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.927361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1817975
• LogD (pH = 7.4): 1.1816857
• Log P: 1.1817999
• Molar Refractivity: 79.5009 cm^3
• Polarizability: 31.851652 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.29
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4