7-(1-benzothiophen-3-yl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 859699
• Molecular Formular: C30H30N4O2S
• Molecular Mass: 510.6498
• Monoisotopic Mass: 510.20894722
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c3csc4c3cccc4)c2)OCCc2ncccc2)OCC1
• Canonical SMILES: Cc1c(cnn1C)CN1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C30H30N4O2S/c1-21-24(17-32-33(21)2)19-34-12-14-36-30-23(18-34)15-22(27-20-37-29-9-4-3-8-26(27)29)16-28(30)35-13-10-25-7-5-6-11-31-25/h3-9,11,15-17,20H,10,12-14,18-19H2,1-2H3
• InChIKey: XYVWHDSZZIEMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 3.308877
• LogD (pH = 7.4): 4.9396324
• Log P: 5.1282053
• Molar Refractivity: 159.333 cm^3
• Polarizability: 59.223366 Å^3
• Polar Surface Area: 52.41 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: 5.54
• LOG S: -7.39
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7