4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 382483
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ncnn1CC)c1cccc(n1)OC
• InChI: InChI=1S/C21H25N5O3/c1-4-26-19(22-14-23-26)13-25-8-9-29-21-16(12-25)10-15(11-18(21)27-2)17-6-5-7-20(24-17)28-3/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3
• InChIKey: KCKVGEBIEDYXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3414166
• LogD (pH = 7.4): 2.5718603
• Log P: 2.5757525
• Molar Refractivity: 121.7078 cm^3
• Polarizability: 43.372967 Å^3
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.18
• LOG S: -2.94
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 6