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

• ChemBase ID: 634479
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-8-4-5-13-9-12(11-27-17(13)16)10-20-19(25)15-7-3-2-6-14(15)18-21-23-24-22-18/h2-8,12H,9-11H2,1H3,(H,20,25)(H,21,22,23,24)
• InChIKey: NXGVIQVHCSSUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7700595
• LogD (pH = 7.4): 0.3564594
• Log P: 1.9589107
• Molar Refractivity: 112.3305 cm^3
• Polarizability: 37.944748 Å^3
• Polar Surface Area: 102.02 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: 1.9
• LOG S: -3.49
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 5