N-(1,4-oxazepan-6-ylmethyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 662288
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(nc2c(o1)cccc2)NCC1CNCCOC1
• Canonical SMILES: C1COCC(CN1)CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C13H17N3O2/c1-2-4-12-11(3-1)16-13(18-12)15-8-10-7-14-5-6-17-9-10/h1-4,10,14H,5-9H2,(H,15,16)
• InChIKey: BASYIAFDGBIRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-1,3-benzoxazol-2-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-1,3-benzoxazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2289338
• LogD (pH = 7.4): -1.1543044
• Log P: 0.94777554
• Molar Refractivity: 68.7465 cm^3
• Polarizability: 27.495913 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -0.99
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3