6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridine-3-carboxamide

• ChemBase ID: 856765
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(c1cnc(N2CCCCCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-24(15-18-16-27-19-8-4-5-9-20(19)28-18)22(26)17-10-11-21(23-14-17)25-12-6-2-3-7-13-25/h4-5,8-11,14,18H,2-3,6-7,12-13,15-16H2,1H3
• InChIKey: QEAANICREDFVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridine-3-carboxamide
• Synonyms: 6-azepan-1-yl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3380587
• LogD (pH = 7.4): 3.424394
• Log P: 3.4256225
• Molar Refractivity: 108.9746 cm^3
• Polarizability: 41.311375 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.59
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4