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

• ChemBase ID: 703763
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: n1c([nH]nc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H17N5O3/c1-21-10-4-2-3-8-5-9(7-22-12(8)10)13(20)16-6-11-17-14(15)19-18-11/h2-4,9H,5-7H2,1H3,(H,16,20)(H3,15,17,18,19)
• InChIKey: IIINPNGGHILQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367665
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.63697386
• LogD (pH = 7.4): 0.6098364
• Log P: 0.65315866
• Molar Refractivity: 80.8583 cm^3
• Polarizability: 29.937386 Å^3
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.32
• LOG S: -2.45
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 4