4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 609900
• Molecular Formular: C30H26N4O3S
• Molecular Mass: 522.61744
• Monoisotopic Mass: 522.17256171
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C30H26N4O3S/c35-30(22-6-8-26(9-7-22)34-13-3-12-32-34)33-14-16-37-29-25(21-33)18-24(23-4-1-11-31-20-23)19-28(29)36-15-10-27-5-2-17-38-27/h1-9,11-13,17-20H,10,14-16,21H2
• InChIKey: FHIIWWACWDYJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[4-(pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8908343
• LogD (pH = 7.4): 4.949417
• Log P: 4.950231
• Molar Refractivity: 148.2087 cm^3
• Polarizability: 57.874683 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.61
• LOG S: -7.76
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7