N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 550323
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1nn(c(n1)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H21N5O3/c1-11-18-19-20-21(11)6-5-16(22)17-9-12-7-13-3-4-14(23-2)8-15(13)24-10-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,17,22)
• InChIKey: WIRXYKICBIZLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1014185
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23829378
• LogD (pH = 7.4): 0.23829438
• Log P: 0.2382944
• Molar Refractivity: 100.4134 cm^3
• Polarizability: 33.373947 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -3.2
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6