5-(pyrrolidine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 400160
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(c1cnc(NCC2Cc3c(OCC2)cccc3)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCOc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H25N3O2/c25-21(24-10-3-4-11-24)18-7-8-20(23-15-18)22-14-16-9-12-26-19-6-2-1-5-17(19)13-16/h1-2,5-8,15-16H,3-4,9-14H2,(H,22,23)
• InChIKey: PWBOSVPHJBZLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine
• Synonyms: 5-(pyrrolidin-1-ylcarbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.590195
• LogD (pH = 7.4): 2.7161813
• Log P: 2.7180705
• Molar Refractivity: 103.993 cm^3
• Polarizability: 38.711838 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: 3.18
• LOG S: -4.48
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4