N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]thiolan-3-amine

• ChemBase ID: 338010
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC1CCSC1
• Canonical SMILES: CC(c1ccc2c(c1)nc(o2)CNC1CSCC1)(C)C
• InChI: InChI=1S/C16H22N2OS/c1-16(2,3)11-4-5-14-13(8-11)18-15(19-14)9-17-12-6-7-20-10-12/h4-5,8,12,17H,6-7,9-10H2,1-3H3
• InChIKey: PMIHXAIZXMUEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]thiolan-3-amine
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]thiolan-3-amine
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0286782
• LogD (pH = 7.4): 2.7000642
• Log P: 3.13323
• Molar Refractivity: 83.7057 cm^3
• Polarizability: 34.202694 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -3.11
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4