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

• ChemBase ID: 605182
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: n1(c(nnn1)N)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1nnnc1N
• InChI: InChI=1S/C14H18N6O3/c1-22-11-4-2-3-10-5-9(8-23-13(10)11)6-16-12(21)7-20-14(15)17-18-19-20/h2-4,9H,5-8H2,1H3,(H,16,21)(H2,15,17,19)
• InChIKey: YMZUBKLMLNDAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.648681
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.26645958
• LogD (pH = 7.4): -0.26645905
• Log P: -0.26645902
• Molar Refractivity: 95.447 cm^3
• Polarizability: 30.948284 Å^3
• Polar Surface Area: 117.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -2.61
• Polar Surface Area: 117.18 Å^2
• Rotatable Bonds: 5