1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 406253
• Molecular Formular: C31H29N3O4S
• Molecular Mass: 539.64466
• Monoisotopic Mass: 539.18787742
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)OCCc3ncccc3)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C31H29N3O4S/c1-20-26(21(2)38-33-20)17-30(35)34-12-14-37-31-23(18-34)15-22(27-19-39-29-9-4-3-8-25(27)29)16-28(31)36-13-10-24-7-5-6-11-32-24/h3-9,11,15-16,19H,10,12-14,17-18H2,1-2H3
• InChIKey: DSFCIMSHNXZGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 7-(1-benzothien-3-yl)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-[2-(2-pyridinyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3450265
• LogD (pH = 7.4): 4.5300117
• Log P: 4.5330215
• Molar Refractivity: 150.8436 cm^3
• Polarizability: 59.878372 Å^3
• Polar Surface Area: 77.69 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: 4.8
• LOG S: -7.51
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7