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

• ChemBase ID: 707321
• Molecular Formular: C28H32N2O4S
• Molecular Mass: 492.62968
• Monoisotopic Mass: 492.20827851
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H32N2O4S/c1-28(2)17-20(7-12-34-28)27(31)30-10-13-33-26-23(19-30)15-22(21-5-3-9-29-18-21)16-25(26)32-11-8-24-6-4-14-35-24/h3-6,9,14-16,18,20H,7-8,10-13,17,19H2,1-2H3
• InChIKey: YTCLMMRFMYGUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyloxane-4-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,2-dimethyloxane-4-carbonyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-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): 4.069055
• LogD (pH = 7.4): 4.127582
• Log P: 4.1283956
• Molar Refractivity: 136.9842 cm^3
• Polarizability: 54.26923 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: 3.53
• LOG S: -6.15
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6