3-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 701971
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: n1(nnnc1)c1cc(C(=O)NCCCOC)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COCCCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H23N5O4/c1-27-8-4-7-21-20(26)16-9-15(10-17(11-16)25-13-22-23-24-25)14-5-6-18(28-2)19(12-14)29-3/h5-6,9-13H,4,7-8H2,1-3H3,(H,21,26)
• InChIKey: QKIGKKYIFDDHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 3',4'-dimethoxy-N-(3-methoxypropyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193479
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4298533
• LogD (pH = 7.4): 1.4298536
• Log P: 1.4298536
• Molar Refractivity: 110.9395 cm^3
• Polarizability: 42.53066 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.31
• LOG S: -4.36
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6