N-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 450597
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: c1(n(c(cn1)CN(C1c2c(CCC1)cccc2)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H31N3O2S/c1-4-6-14-24-18(15-22-21(24)27(25,26)5-2)16-23(3)20-13-9-11-17-10-7-8-12-19(17)20/h7-8,10,12,15,20H,4-6,9,11,13-14,16H2,1-3H3
• InChIKey: NRSFMHHZTGHRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793205
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9942977
• LogD (pH = 7.4): 3.9619517
• Log P: 4.0105705
• Molar Refractivity: 111.1402 cm^3
• Polarizability: 43.622936 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.43
• LOG S: -2.86
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5