2-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 784013
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N(Cc2cc3c(CN(C3)C)cc2)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C19H20N6O2/c1-23-10-14-4-3-13(7-15(14)11-23)9-24(2)19(27)17-6-5-16(8-18(17)26)25-12-20-21-22-25/h3-8,12,26H,9-11H2,1-2H3
• InChIKey: ONRBBQNRWCESPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.179861
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.11153677
• LogD (pH = 7.4): 1.5021756
• Log P: 1.6041648
• Molar Refractivity: 105.5555 cm^3
• Polarizability: 38.69029 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -2.89
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4