N-[3-(azepan-1-yl)propyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 668201
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CCCN2CCCCCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)CCCN1CCCCCC1
• InChI: InChI=1S/C19H27N5O/c1-22(11-6-14-23-12-4-2-3-5-13-23)19(25)17-7-9-18(10-8-17)24-15-20-21-16-24/h7-10,15-16H,2-6,11-14H2,1H3
• InChIKey: LOIVWABCRJNPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(3-azepan-1-ylpropyl)-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9677416
• LogD (pH = 7.4): -0.78987503
• Log P: 1.4474901
• Molar Refractivity: 112.7219 cm^3
• Polarizability: 38.579124 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6