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

• ChemBase ID: 864043
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1onc(c1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N4O4S/c1-13-8-16(25-19-13)11-20(2)10-15-9-18-17(21(15)6-7-24-3)26(22,23)12-14-4-5-14/h8-9,14H,4-7,10-12H2,1-3H3
• InChIKey: WQKVTKSMCBHPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.40801653
• LogD (pH = 7.4): 0.4894456
• Log P: 0.49058908
• Molar Refractivity: 99.2327 cm^3
• Polarizability: 38.53511 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.35
• LOG S: -0.57
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9