N-(prop-2-en-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase ID: 669695
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCC=C)c1
• Canonical SMILES: C=CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C20H21N5O4/c1-5-8-21-20(26)14-9-13(10-15(11-14)25-12-22-23-24-25)16-6-7-17(27-2)19(29-4)18(16)28-3/h5-7,9-12H,1,8H2,2-4H3,(H,21,26)
• InChIKey: ISYHPSJLFVNVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• Synonyms: N-allyl-2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15828
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9904478
• LogD (pH = 7.4): 1.9904479
• Log P: 1.9904479
• Molar Refractivity: 110.6565 cm^3
• Polarizability: 42.277058 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.13
• LOG S: -4.8
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 5