{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase ID: 449915
• Molecular Formular: C21H36N4O4S
• Molecular Mass: 440.59994
• Monoisotopic Mass: 440.24572665
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCCN1CCOCC1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCCN1CCOCC1
• InChI: InChI=1S/C21H36N4O4S/c1-23(7-3-8-24-9-12-28-13-10-24)15-19-14-22-21(30(26,27)17-18-5-6-18)25(19)16-20-4-2-11-29-20/h14,18,20H,2-13,15-17H2,1H3
• InChIKey: GDXUNBQMEHKJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• Synonyms: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.56834084
• LogD (pH = 7.4): 0.59757775
• Log P: 0.6758676
• Molar Refractivity: 117.8793 cm^3
• Polarizability: 46.64692 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.43
• LOG S: 0.7
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 11