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

• ChemBase ID: 346012
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(c1cnc(N2CCCOCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H25N3O4/c1-23(14-17-15-27-18-5-2-3-6-19(18)28-17)21(25)16-7-8-20(22-13-16)24-9-4-11-26-12-10-24/h2-3,5-8,13,17H,4,9-12,14-15H2,1H3
• InChIKey: IMVCPKUGSQPZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.888798
• LogD (pH = 7.4): 1.9709836
• Log P: 1.972147
• Molar Refractivity: 106.1715 cm^3
• Polarizability: 40.18151 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.19
• LOG S: -3.01
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4