{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 692675
• Molecular Formular: C19H30N4O4S
• Molecular Mass: 410.5309
• Monoisotopic Mass: 410.19877646
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1nocc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1nocc1)C
• InChI: InChI=1S/C19H30N4O4S/c1-22(14-16-9-11-27-21-16)15-17-13-20-19(23(17)10-12-26-2)28(24,25)18-7-5-3-4-6-8-18/h9,11,13,18H,3-8,10,12,14-15H2,1-2H3
• InChIKey: DHFXUNQGHQWJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.119885
• LogD (pH = 7.4): 2.1359324
• Log P: 2.1361408
• Molar Refractivity: 107.8317 cm^3
• Polarizability: 42.275 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.7
• LOG S: -0.38
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 8