2-(2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}phenoxy)acetic acid

• ChemBase ID: 832010
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2c(OCC(=O)O)cccc2)C)ccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(Cc1cccc(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C18H19N5O3/c1-23(11-15-6-2-3-8-16(15)26-12-17(24)25)10-13-5-4-7-14(9-13)18-19-21-22-20-18/h2-9H,10-12H2,1H3,(H,24,25)(H,19,20,21,22)
• InChIKey: ZZONKBWCRKASEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}phenoxyacetic acid
• Synonyms: [2-({methyl[3-(1H-tetrazol-5-yl)benzyl]amino}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3422904
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4307929
• LogD (pH = 7.4): -2.1545732
• Log P: -0.5240086
• Molar Refractivity: 109.1233 cm^3
• Polarizability: 37.179626 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.39
• LOG S: -5.89
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 8