(furan-2-ylmethyl)(3-methylbutan-2-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 636575
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2occc2)C(C(C)C)C)cc1
• Canonical SMILES: CC(C(N(Cc1ccco1)Cc1ccc(cc1)c1n[nH]nn1)C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)14(3)23(12-17-5-4-10-24-17)11-15-6-8-16(9-7-15)18-19-21-22-20-18/h4-10,13-14H,11-12H2,1-3H3,(H,19,20,21,22)
• InChIKey: CCBLHORCPAYQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(3-methylbutan-2-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: (furan-2-ylmethyl)(3-methylbutan-2-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: (1,2-dimethylpropyl)(2-furylmethyl)[4-(2H-tetrazol-5-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.125566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.145067
• LogD (pH = 7.4): 2.8013036
• Log P: 3.163539
• Molar Refractivity: 107.1294 cm^3
• Polarizability: 36.527927 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.19
• LOG S: -4.14
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7