4-(1-benzothiophen-2-ylmethyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 406959
• Molecular Formular: C25H25N3O2S
• Molecular Mass: 431.5499
• Monoisotopic Mass: 431.16674806
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1sc2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c(s1)cccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N3O2S/c1-16-13-26-17(2)24(27-16)19-10-20-14-28(8-9-30-25(20)22(12-19)29-3)15-21-11-18-6-4-5-7-23(18)31-21/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: LHUKDUXKEIXLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-2-ylmethyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(1-benzothiophen-2-ylmethyl)-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1-benzothien-2-ylmethyl)-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8531005
• LogD (pH = 7.4): 3.5544577
• Log P: 4.0211835
• Molar Refractivity: 122.9283 cm^3
• Polarizability: 50.17109 Å^3
• Polar Surface Area: 47.48 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: 4.89
• LOG S: -5.37
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3