N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 425660
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: s1c(nnc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H18N4O3S/c1-21-11-4-2-3-9-7-10(8-22-13(9)11)14(20)17-6-5-12-18-19-15(16)23-12/h2-4,10H,5-8H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: NHMTUEZXNLYSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6027645
• LogD (pH = 7.4): 0.6027682
• Log P: 0.6027683
• Molar Refractivity: 87.8437 cm^3
• Polarizability: 32.780666 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.22
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 5