N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 376611
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(C2CCCCC2)CCSCC)cc1
• Canonical SMILES: CCSCCN(C(=O)c1ccc(cc1)Cn1cnnn1)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-2-26-13-12-24(18-6-4-3-5-7-18)19(25)17-10-8-16(9-11-17)14-23-15-20-21-22-23/h8-11,15,18H,2-7,12-14H2,1H3
• InChIKey: XMUZHKBGGZNZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.03
• LOG S: -4.51
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 3.2198465
• LogD (pH = 7.4): 3.219847
• Log P: 3.219847
• Molar Refractivity: 119.9569 cm^3
• Polarizability: 40.329395 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0