3-(1-benzothiophen-3-yl)-1-methyl-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 582788
• Molecular Formular: C23H22N2O4S
• Molecular Mass: 422.49678
• Monoisotopic Mass: 422.13002819
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)C1=C(OCCO1)C)CC2)C)c1csc2c1cccc2
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)cc(c(=O)n2C)c1csc2c1cccc2
• InChI: InChI=1S/C23H22N2O4S/c1-14-21(29-10-9-28-14)23(27)25-8-7-19-15(12-25)11-17(22(26)24(19)2)18-13-30-20-6-4-3-5-16(18)20/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: GVTXNKGYMKYARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzothiophen-3-yl)-1-methyl-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(1-benzothiophen-3-yl)-1-methyl-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(1-benzothien-3-yl)-1-methyl-6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1902726
• LogD (pH = 7.4): 1.1902732
• Log P: 1.1902732
• Molar Refractivity: 118.7011 cm^3
• Polarizability: 45.080902 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -5.28
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2