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

• ChemBase ID: 536786
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCOc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(CN(CCOc2ccccc2)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H29N3O4S/c1-22(10-13-27-19-6-4-3-5-7-19)15-18-14-21-20(23(18)11-12-26-2)28(24,25)16-17-8-9-17/h3-7,14,17H,8-13,15-16H2,1-2H3
• InChIKey: IBKXVWWZHGFJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4789443
• LogD (pH = 7.4): 1.9819729
• Log P: 1.9942489
• Molar Refractivity: 109.2613 cm^3
• Polarizability: 43.25039 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.38
• LOG S: -1.24
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 11