1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 780050
• Molecular Formular: C29H31N3O4S
• Molecular Mass: 517.63914
• Monoisotopic Mass: 517.20352749
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)CCn2nc(cc2C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H31N3O4S/c1-19-13-20(2)32(30-19)9-7-28(33)31-10-12-35-29-22(16-31)14-21(15-26(29)36-23-8-11-34-17-23)25-18-37-27-6-4-3-5-24(25)27/h3-6,13-15,18,23H,7-12,16-17H2,1-2H3
• InChIKey: HDPODGKAZHXCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: 7-(1-benzothien-3-yl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.746494
• LogD (pH = 7.4): 3.7494867
• Log P: 3.749525
• Molar Refractivity: 154.7586 cm^3
• Polarizability: 57.572796 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.06
• LOG S: -6.75
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6