4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide

• ChemBase ID: 747175
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c(noc1CCCC(=O)NCC1Cc2c(OCC1)cccc2)c1ccncc1
• Canonical SMILES: O=C(NCC1CCOc2c(C1)cccc2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C22H24N4O3/c27-20(24-15-16-10-13-28-19-5-2-1-4-18(19)14-16)6-3-7-21-25-22(26-29-21)17-8-11-23-12-9-17/h1-2,4-5,8-9,11-12,16H,3,6-7,10,13-15H2,(H,24,27)
• InChIKey: QTCNXPAIBPQFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide
• IUPAC Traditional name: 4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide
• Synonyms: 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9190817
• LogD (pH = 7.4): 2.9196312
• Log P: 2.9196382
• Molar Refractivity: 119.754 cm^3
• Polarizability: 42.14599 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -4.66
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7