{2-[3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea

• ChemBase ID: 383847
• Molecular Formular: C23H24N4O3S
• Molecular Mass: 436.52666
• Monoisotopic Mass: 436.15691165
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CNC(=O)N)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C23H24N4O3S/c24-23(30)25-11-20(28)26-8-6-19-16(13-26)10-18(22(29)27(19)12-14-4-5-14)17-3-1-2-15-7-9-31-21(15)17/h1-3,7,9-10,14H,4-6,8,11-13H2,(H3,24,25,30)
• InChIKey: CVNOBAHFUXGZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7583296
• LogD (pH = 7.4): 0.7583296
• Log P: 0.7583296
• Molar Refractivity: 120.178 cm^3
• Polarizability: 46.283436 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -4.35
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5