2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 323009
• Molecular Formular: C25H33N3O3S
• Molecular Mass: 455.61282
• Monoisotopic Mass: 455.22426293
• SMILES: N1(CC(=O)N2CCC(N3CCOCC3)CC2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C25H33N3O3S/c1-19-2-3-23-21(14-19)15-26(16-24(31-23)20-6-13-32-18-20)17-25(29)28-7-4-22(5-8-28)27-9-11-30-12-10-27/h2-3,6,13-14,18,22,24H,4-5,7-12,15-17H2,1H3
• InChIKey: DTDUMXYLJUTGEV-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]-1-[4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(morpholin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 7-methyl-4-{2-[4-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7194059
• LogD (pH = 7.4): 2.164087
• Log P: 2.5902483
• Molar Refractivity: 127.7505 cm^3
• Polarizability: 49.556255 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -2.61
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4