4-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 470791
• Molecular Formular: C30H31NO4
• Molecular Mass: 469.57144
• Monoisotopic Mass: 469.22530848
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C30H31NO4/c1-4-34-28(23-10-6-5-7-11-23)24-13-14-27-26(20-24)21-31(17-18-35-27)29(32)25-12-8-9-22(19-25)15-16-30(2,3)33/h5-14,19-20,28,33H,4,17-18,21H2,1-3H3
• InChIKey: OITFTYYOIPZNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(3-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(3-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.086986
• LogD (pH = 7.4): 5.0869856
• Log P: 5.086986
• Molar Refractivity: 136.1399 cm^3
• Polarizability: 52.744583 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -8.01
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5