N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 386288
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(nccc1)c1ccc(C(=O)NCCN2Cc3c(OC(C2)C)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H26N4O3/c1-17-15-26(16-19-6-9-21(29-2)14-22(19)30-17)13-11-24-23(28)18-4-7-20(8-5-18)27-12-3-10-25-27/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)
• InChIKey: GHNFJNRDEUYAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4471266
• LogD (pH = 7.4): 2.6999967
• Log P: 2.806206
• Molar Refractivity: 116.4027 cm^3
• Polarizability: 44.86799 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -4.69
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5