methyl 2-{[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)amino}acetate

• ChemBase ID: 350424
• Molecular Formular: C17H29N3O4S
• Molecular Mass: 371.49486
• Monoisotopic Mass: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CC(=O)OC)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CC(=O)OC)C
• InChI: InChI=1S/C17H29N3O4S/c1-4-5-9-20-15(11-19(2)12-16(21)24-3)10-18-17(20)25(22,23)13-14-7-6-8-14/h10,14H,4-9,11-13H2,1-3H3
• InChIKey: ULQFPXTXEAUSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)amino}acetate
• IUPAC Traditional name: methyl 2-{[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)amino}acetate
• Synonyms: methyl N-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylglycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7844802
• LogD (pH = 7.4): 1.789456
• Log P: 1.7895198
• Molar Refractivity: 96.9939 cm^3
• Polarizability: 38.60399 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.75
• LOG S: -1.37
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 8