1-(butan-2-yl)-N-ethyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 416134
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCOc2c(C1)cccc2OC)C(CC)C
• InChI: InChI=1S/C24H31N3O5/c1-5-16(3)27-14-18(23(29)25-6-2)21(28)19(15-27)24(30)26-11-8-12-32-22-17(13-26)9-7-10-20(22)31-4/h7,9-10,14-16H,5-6,8,11-13H2,1-4H3,(H,25,29)
• InChIKey: CMHGFJHCDSUYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N-ethyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 1-sec-butyl-N-ethyl-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8387069
• LogD (pH = 7.4): 1.8387074
• Log P: 1.8387074
• Molar Refractivity: 122.2696 cm^3
• Polarizability: 46.53766 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -4.87
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3