3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

• ChemBase ID: 415443
• Molecular Formular: C25H32N6O2
• Molecular Mass: 448.56058
• Monoisotopic Mass: 448.25867429
• SMILES: n1c(n[nH]c1CCNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)c1ccncc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2[nH]nc(n2)c2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H32N6O2/c1-2-3-7-21-18-31(17-20-6-4-5-8-22(20)33-21)16-12-24(32)27-15-11-23-28-25(30-29-23)19-9-13-26-14-10-19/h4-6,8-10,13-14,21H,2-3,7,11-12,15-18H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: ILZMOGPNBVUKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}propanamide
• Synonyms: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.194509
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39202106
• LogD (pH = 7.4): 2.139365
• Log P: 2.567642
• Molar Refractivity: 139.4973 cm^3
• Polarizability: 50.00504 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.55
• LOG S: -5.58
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 8