4-(oxolane-2-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 619933
• Molecular Formular: C25H26N2O4S
• Molecular Mass: 450.54994
• Monoisotopic Mass: 450.16132832
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)C1CCCO1
• InChI: InChI=1S/C25H26N2O4S/c28-25(22-6-2-10-29-22)27-9-12-31-24-20(17-27)14-19(18-4-1-8-26-16-18)15-23(24)30-11-7-21-5-3-13-32-21/h1,3-5,8,13-16,22H,2,6-7,9-12,17H2
• InChIKey: RWDMCEXZXHLWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.88644
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3945308
• LogD (pH = 7.4): 3.453057
• Log P: 3.4538703
• Molar Refractivity: 122.9162 cm^3
• Polarizability: 48.74512 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -4.45
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6