N-[2-(cyclohexylsulfanyl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 358233
• Molecular Formular: C19H27NO3S
• Molecular Mass: 349.48758
• Monoisotopic Mass: 349.17116473
• SMILES: C1(C(=O)NCCSC2CCCCC2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C19H27NO3S/c1-22-16-8-7-14-11-15(13-23-18(14)12-16)19(21)20-9-10-24-17-5-3-2-4-6-17/h7-8,12,15,17H,2-6,9-11,13H2,1H3,(H,20,21)
• InChIKey: HDHQPZWFKACMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.509723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3218296
• LogD (pH = 7.4): 3.3218296
• Log P: 3.3218296
• Molar Refractivity: 97.9383 cm^3
• Polarizability: 38.43233 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.69