4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(2-oxoazepan-3-yl)benzamide

• ChemBase ID: 704180
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2C(=O)NCCCC2)cc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H18N6O2/c1-21-19-13(18-20-21)10-5-7-11(8-6-10)14(22)17-12-4-2-3-9-16-15(12)23/h5-8,12H,2-4,9H2,1H3,(H,16,23)(H,17,22)
• InChIKey: MQFLXMZYAUBSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(2-oxoazepan-3-yl)benzamide
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-(2-oxoazepan-3-yl)benzamide
• Synonyms: 4-(2-methyl-2H-tetrazol-5-yl)-N-(2-oxoazepan-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1393404
• LogD (pH = 7.4): 1.1393403
• Log P: 1.1393405
• Molar Refractivity: 107.3021 cm^3
• Polarizability: 31.82712 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.38
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 3