N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 645817
• Molecular Formular: C27H26N2O4S
• Molecular Mass: 474.57134
• Monoisotopic Mass: 474.16132832
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H26N2O4S/c1-17-12-22(30)26(27(31)28(3)15-21-13-19-8-4-7-11-25(19)34-21)18(2)29(17)14-20-16-32-23-9-5-6-10-24(23)33-20/h4-13,20H,14-16H2,1-3H3
• InChIKey: XXPPTKIJVFWXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxopyridine-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3961554
• LogD (pH = 7.4): 4.3961554
• Log P: 4.3961554
• Molar Refractivity: 134.6926 cm^3
• Polarizability: 51.855045 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -5.43
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5