2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase ID: 320386
• Molecular Formular: C28H32N2O3S
• Molecular Mass: 476.63028
• Monoisotopic Mass: 476.21336389
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H32N2O3S/c1-21-7-8-25-23(15-21)16-30(17-26(33-25)22-9-14-34-19-22)18-27(31)29-20-28(10-12-32-13-11-28)24-5-3-2-4-6-24/h2-9,14-15,19,26H,10-13,16-18,20H2,1H3,(H,29,31)
• InChIKey: HEDBLGJNZPBBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• Synonyms: 2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4110327
• LogD (pH = 7.4): 4.4351306
• Log P: 4.4918585
• Molar Refractivity: 136.1148 cm^3
• Polarizability: 52.823116 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -5.85
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6