8-methoxy-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 464245
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H18N4O3S/c1-21-12-4-2-3-10-7-11(9-22-14(10)12)15(20)16-5-6-23-13-8-17-19-18-13/h2-4,8,11H,5-7,9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: DUHYYBWNQDRRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1169538
• LogD (pH = 7.4): 0.9010428
• Log P: 1.1205976
• Molar Refractivity: 88.0486 cm^3
• Polarizability: 33.68442 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.71
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6