(cyclopropylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})propylamine

• ChemBase ID: 314232
• Molecular Formular: C17H29N3O3S
• Molecular Mass: 355.49546
• Monoisotopic Mass: 355.1929628
• SMILES: c1(n(c(cn1)CN(CC1CC1)CCC)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CC1CC1
• InChI: InChI=1S/C17H29N3O3S/c1-3-8-19(11-14-6-7-14)12-15-10-18-17(24(2,21)22)20(15)13-16-5-4-9-23-16/h10,14,16H,3-9,11-13H2,1-2H3
• InChIKey: LDFPRBROEYVJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopropylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})propylamine
• IUPAC Traditional name: (cyclopropylmethyl)({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})propylamine
• Synonyms: (cyclopropylmethyl){[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}propylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310139
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20221709
• LogD (pH = 7.4): 1.3126249
• Log P: 1.542905
• Molar Refractivity: 95.2759 cm^3
• Polarizability: 37.779068 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.85
• LOG S: -0.21
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6