4-[(2E)-2-methylbut-2-en-1-yl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 832872
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2O)c1cccs1)\C
• InChI: InChI=1S/C18H21NO2S/c1-3-13(2)11-19-6-7-21-18-15(12-19)9-14(10-16(18)20)17-5-4-8-22-17/h3-5,8-10,20H,6-7,11-12H2,1-2H3/b13-3+
• InChIKey: NVCHDUXWNQUPIK-QLKAYGNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-2-methylbut-2-en-1-yl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2E)-2-methylbut-2-en-1-yl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(2E)-2-methyl-2-buten-1-yl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4588692
• LogD (pH = 7.4): 3.8863065
• Log P: 4.0675006
• Molar Refractivity: 92.2201 cm^3
• Polarizability: 36.513523 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.77
• LOG S: -3.98
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3