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

• ChemBase ID: 618565
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O3S/c1-22(11-10-17-6-4-3-5-7-17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-8-9-18/h3-7,14,18H,8-13,15-16H2,1-2H3
• InChIKey: QZSIXFAKHHMKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2317531
• LogD (pH = 7.4): 2.2994478
• Log P: 2.3633337
• Molar Refractivity: 108.0767 cm^3
• Polarizability: 42.482433 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.43
• LOG S: -1.86
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10