3-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 366161
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H25N5O2S/c1-22-15(19-20-18(22)26-2)11-12-7-9-23(10-8-12)17(24)16-13-5-3-4-6-14(13)25-21-16/h12H,3-11H2,1-2H3
• InChIKey: IXHNAKCPMSRUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2762234
• LogD (pH = 7.4): 2.2765675
• Log P: 2.2765718
• Molar Refractivity: 104.6254 cm^3
• Polarizability: 38.141018 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.57
• LOG S: -2.43
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4