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

• ChemBase ID: 496529
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H35N3O4/c1-28(2,34)10-9-22-3-6-24(7-4-22)27(33)31-16-18-35-26-8-5-23(19-25(26)21-31)20-30-13-11-29(12-14-30)15-17-32/h3-8,19,32,34H,11-18,20-21H2,1-2H3
• InChIKey: CFYNLDRNJKQPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.703964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35764483
• LogD (pH = 7.4): 1.4125321
• Log P: 2.1685753
• Molar Refractivity: 136.4265 cm^3
• Polarizability: 52.77172 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -3.79
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 7