1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine

• ChemBase ID: 408460
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c12c(noc2CCN(C1)C(=O)C1(N)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O4/c19-18(5-1-6-18)17(22)21-7-4-13-12(9-21)16(20-25-13)11-2-3-14-15(8-11)24-10-23-14/h2-3,8H,1,4-7,9-10,19H2
• InChIKey: KVDMIJFNHZXYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• Synonyms: (1-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}cyclobutyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.25
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 0.66

JChem

• Molar Refractivity: 89.3542 cm^3
• Polarizability: 35.74229 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6109976
• LogD (pH = 7.4): -0.025888879
• Log P: 1.1077302