N-[3-(4-hydroxyphenyl)propyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 495887
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCCc2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)CCCNC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H19N5O2/c24-17-9-5-14(6-10-17)2-1-11-19-18(25)16-7-3-15(4-8-16)12-23-13-20-21-22-23/h3-10,13,24H,1-2,11-12H2,(H,19,25)
• InChIKey: GVEQVHZXUHHBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-hydroxyphenyl)propyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(4-hydroxyphenyl)propyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(4-hydroxyphenyl)propyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3055959
• LogD (pH = 7.4): 2.3022664
• Log P: 2.3056388
• Molar Refractivity: 108.0718 cm^3
• Polarizability: 35.31179 Å^3
• Polar Surface Area: 92.93 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: 1.89
• LOG S: -2.69
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7