N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 352332
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(nnnc1)c1cc(NC(=O)c2c(C3CNCC3)cccc2)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)n1cnnn1)NC(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C19H20N6O2/c1-27-16-9-14(8-15(10-16)25-12-21-23-24-25)22-19(26)18-5-3-2-4-17(18)13-6-7-20-11-13/h2-5,8-10,12-13,20H,6-7,11H2,1H3,(H,22,26)
• InChIKey: NWGYHMHDIMFSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5511124
• LogD (pH = 7.4): -1.1790892
• Log P: 1.6833336
• Molar Refractivity: 105.7326 cm^3
• Polarizability: 38.8732 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.1
• LOG S: -2.8
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5