{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 593957
• Molecular Formular: C17H25N3O3S2
• Molecular Mass: 383.5287
• Monoisotopic Mass: 383.13373368
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1sccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cccs1)C
• InChI: InChI=1S/C17H25N3O3S2/c1-19(12-16-4-3-9-24-16)11-15-10-18-17(20(15)7-8-23-2)25(21,22)13-14-5-6-14/h3-4,9-10,14H,5-8,11-13H2,1-2H3
• InChIKey: KLHXGZHRHCIKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5214541
• LogD (pH = 7.4): 1.9771492
• Log P: 1.9875537
• Molar Refractivity: 100.2116 cm^3
• Polarizability: 39.407757 Å^3
• Polar Surface Area: 64.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -1.16
• Polar Surface Area: 64.43 Å^2