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

• ChemBase ID: 564212
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1(nnnc1)c1ccc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H19N5O3/c1-26-17-4-2-3-15-9-13(11-27-18(15)17)10-20-19(25)14-5-7-16(8-6-14)24-12-21-22-23-24/h2-8,12-13H,9-11H2,1H3,(H,20,25)
• InChIKey: HBRKYFRPLKAKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2062235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7157745
• LogD (pH = 7.4): 1.715775
• Log P: 1.715775
• Molar Refractivity: 101.9032 cm^3
• Polarizability: 37.934196 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.49
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5