6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)pyridin-2-amine

• ChemBase ID: 749117
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(C(=O)c2nc(N)ccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cccc(n1)N
• InChI: InChI=1S/C17H19N3O3/c1-22-14-7-2-5-12-11-20(9-4-10-23-16(12)14)17(21)13-6-3-8-15(18)19-13/h2-3,5-8H,4,9-11H2,1H3,(H2,18,19)
• InChIKey: ICNFKIQVXTTYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)pyridin-2-amine
• IUPAC Traditional name: 6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)pyridin-2-amine
• Synonyms: 6-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.501665
• LogD (pH = 7.4): 1.5025024
• Log P: 1.502513
• Molar Refractivity: 87.8502 cm^3
• Polarizability: 32.84622 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -2.78
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 2