7-(1-benzothiophen-3-yl)-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 463813
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2cnc(nc2)C)csc2c1cccc2
• Canonical SMILES: Cc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H21N3O2S/c1-15-24-10-16(11-25-15)12-26-6-7-28-23-18(13-26)8-17(9-21(23)27)20-14-29-22-5-3-2-4-19(20)22/h2-5,8-11,14,27H,6-7,12-13H2,1H3
• InChIKey: XGIGWRGKHKWGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-[(2-methylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-[(2-methylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2130601
• LogD (pH = 7.4): 4.043454
• Log P: 4.079739
• Molar Refractivity: 115.4534 cm^3
• Polarizability: 46.48156 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -4.33
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3