{[3-(2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase ID: 421829
• Molecular Formular: C30H36N4O4S
• Molecular Mass: 548.69624
• Monoisotopic Mass: 548.24572665
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C30H36N4O4S/c1-23-30(24(2)38-31-23)39(35,36)34-16-14-33(15-17-34)18-19-37-28-12-6-8-25(20-28)21-32(3)22-27-11-7-10-26-9-4-5-13-29(26)27/h4-13,20H,14-19,21-22H2,1-3H3
• InChIKey: UUNXEFPAWWUPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC Traditional name: [(3-{2-[4-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• Synonyms: 1-[3-(2-{4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.31012937
• LogD (pH = 7.4): 2.296586
• Log P: 3.8686213
• Molar Refractivity: 155.4003 cm^3
• Polarizability: 61.380424 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 5.04
• LOG S: -3.08
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 9