N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide

• ChemBase ID: 851864
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(c1nc(NCC2Cc3c(OCC2)cccc3)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(n1)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-22(2)19(23)16-7-5-9-18(21-16)20-13-14-10-11-24-17-8-4-3-6-15(17)12-14/h3-9,14H,10-13H2,1-2H3,(H,20,21)
• InChIKey: NAWRELRWMVKLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide
• Synonyms: N,N-dimethyl-6-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.697552
• LogD (pH = 7.4): 2.6981163
• Log P: 2.6981235
• Molar Refractivity: 96.08 cm^3
• Polarizability: 35.76316 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.08
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4