N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 329395
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1cc(Cn3nccc3)ccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2cccc(c2)Cn2cccn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C29H30N4O3/c1-35-27-13-5-3-11-25(27)28-21-32(20-24-9-2-4-12-26(24)36-28)17-15-30-29(34)23-10-6-8-22(18-23)19-33-16-7-14-31-33/h2-14,16,18,28H,15,17,19-21H2,1H3,(H,30,34)
• InChIKey: KWPKCTFSAHZVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5851984
• LogD (pH = 7.4): 4.0461164
• Log P: 4.2403855
• Molar Refractivity: 151.421 cm^3
• Polarizability: 53.70262 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.56
• LOG S: -6.47
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7