N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 574246
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(C/C=C/c2ccccc2)CCCC)cccc1
• Canonical SMILES: CCCCN(C(=O)c1ccccc1c1[nH]nnn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-2-3-15-26(16-9-12-17-10-5-4-6-11-17)21(27)19-14-8-7-13-18(19)20-22-24-25-23-20/h4-14H,2-3,15-16H2,1H3,(H,22,23,24,25)/b12-9+
• InChIKey: SDSGAMWYHIMNBL-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-butyl-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.020601
• LogD (pH = 7.4): 2.6076124
• Log P: 4.2100863
• Molar Refractivity: 121.0968 cm^3
• Polarizability: 40.825077 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.75
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8