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

• ChemBase ID: 586093
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21N3O3/c1-19-16-11-13(7-8-20-16)18(22)21-9-4-10-24-17-14(12-21)5-3-6-15(17)23-2/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: SIRDPLYAHYLGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3308669
• LogD (pH = 7.4): 1.4171392
• Log P: 1.4183669
• Molar Refractivity: 93.7156 cm^3
• Polarizability: 34.677605 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.71
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3