N-[(1S,2R)-2-aminocyclobutyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 716306
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H21N3O2/c16-12-5-6-13(12)17-15(19)10-18-7-8-20-14-4-2-1-3-11(14)9-18/h1-4,12-13H,5-10,16H2,(H,17,19)/t12-,13+/m1/s1
• InChIKey: RRBPWDAUYBAQGD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6090312
• LogD (pH = 7.4): -1.6423519
• Log P: 0.20851094
• Molar Refractivity: 76.7296 cm^3
• Polarizability: 30.37804 Å^3
• Polar Surface Area: 67.59 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: 0.7
• LOG S: -1.81
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3