3-methyl-1-[2-(2-methylpropoxy)phenyl]-3-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}urea

• ChemBase ID: 423272
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)Nc2c(OCC(C)C)cccc2)C)ccc1
• Canonical SMILES: CC(COc1ccccc1NC(=O)N(Cc1cccc(c1)c1[nH]nnn1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)13-28-18-10-5-4-9-17(18)21-20(27)26(3)12-15-7-6-8-16(11-15)19-22-24-25-23-19/h4-11,14H,12-13H2,1-3H3,(H,21,27)(H,22,23,24,25)
• InChIKey: KITFHWAYOOHWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(2-methylpropoxy)phenyl]-3-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}urea
• IUPAC Traditional name: 3-methyl-1-[2-(2-methylpropoxy)phenyl]-3-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}urea
• Synonyms: N'-(2-isobutoxyphenyl)-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.291798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3266704
• LogD (pH = 7.4): 1.8179618
• Log P: 3.4164279
• Molar Refractivity: 121.5733 cm^3
• Polarizability: 41.15419 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -4.93
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7