3-(2-methyl-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: 724798
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1c(n[nH]c1CCNC(=O)CCN1Cc2c(OC(C1)C)cccc2)c1ccncc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C22H26N6O2/c1-16-14-28(15-18-4-2-3-5-19(18)30-16)13-9-21(29)24-12-8-20-25-22(27-26-20)17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: NLKZGYUFWJNZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-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-methyl-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-methyl-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: 8.721836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.80797964
• LogD (pH = 7.4): 0.9510094
• Log P: 1.3495833
• Molar Refractivity: 125.7713 cm^3
• Polarizability: 44.47934 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -4.58
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 7