4-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 579023
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: C1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-16-7-3-6-10-21(16)27-17-11-13-24(14-12-17)22(25)20-15-23(2)18-8-4-5-9-19(18)26-20/h3-10,17,20H,11-15H2,1-2H3
• InChIKey: MSHXOCHNQQSSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-methyl-2-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8263931
• LogD (pH = 7.4): 3.8264074
• Log P: 3.8264077
• Molar Refractivity: 111.8458 cm^3
• Polarizability: 42.875378 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.98
• LOG S: -5.39
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3