N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase ID: 863139
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: C(=O)(c1cnc(c2cscc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccsc1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H18N2O3S/c1-22(11-16-12-24-18-4-2-3-5-19(18)25-16)20(23)14-6-7-17(21-10-14)15-8-9-26-13-15/h2-10,13,16H,11-12H2,1H3
• InChIKey: ZIDMOCSJWHGFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(thiophen-3-yl)pyridine-3-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(3-thienyl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.85
• Polar Surface Area: 51.66 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2410083
• LogD (pH = 7.4): 3.2416952
• Log P: 3.241704
• Molar Refractivity: 99.3595 cm^3
• Polarizability: 39.45482 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4