benzyl({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 421168
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O3S/c1-23(13-17-6-3-2-4-7-17)14-19-12-22-21(28(25,26)16-18-9-10-18)24(19)15-20-8-5-11-27-20/h2-4,6-7,12,18,20H,5,8-11,13-16H2,1H3
• InChIKey: SBPRPIDHIDHRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: benzyl({[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• Synonyms: N-benzyl-1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.5329 cm^3
• Polarizability: 43.670235 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0082397
• LogD (pH = 7.4): 2.5272782
• Log P: 2.540237

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 0
• Log P: 2.56
• LOG S: -1.47