1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 674900
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O3/c26-15-16-2-3-18-17(12-16)13-25(10-11-28-18)19(27)14-23-6-8-24(9-7-23)20-21-4-1-5-22-20/h1-5,12,26H,6-11,13-15H2
• InChIKey: FAXGUAOSHFLHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: (4-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991086
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.10782875
• LogD (pH = 7.4): 0.41680628
• Log P: 0.4300049
• Molar Refractivity: 106.7699 cm^3
• Polarizability: 40.27275 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -3.11
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4