N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(methylsulfanyl)propanamide

• ChemBase ID: 686606
• Molecular Formular: C14H19NO2S
• Molecular Mass: 265.37116
• Monoisotopic Mass: 265.11364985
• SMILES: O1c2c(CC(C1)CNC(=O)CCSC)cccc2
• Canonical SMILES: CSCCC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H19NO2S/c1-18-7-6-14(16)15-9-11-8-12-4-2-3-5-13(12)17-10-11/h2-5,11H,6-10H2,1H3,(H,15,16)
• InChIKey: XZCRYIBUGQRNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(methylsulfanyl)propanamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.716595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0399907
• LogD (pH = 7.4): 2.0399907
• Log P: 2.0399907
• Molar Refractivity: 74.9158 cm^3
• Polarizability: 29.2733 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.16
• LOG S: -2.98
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5