7-(3,6-dimethylpyrazin-2-yl)-4-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 590573
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1OCCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CC1CCCO1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-10-21-14(2)19(22-13)15-8-16-11-23(12-17-4-3-6-25-17)5-7-26-20(16)18(24)9-15/h8-10,17,24H,3-7,11-12H2,1-2H3
• InChIKey: YEKUFBVFZUNBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-(oxolan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-(tetrahydrofuran-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.411654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06502856
• LogD (pH = 7.4): 1.372577
• Log P: 1.5609412
• Molar Refractivity: 98.9639 cm^3
• Polarizability: 39.78503 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -1.83
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3