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

• ChemBase ID: 791618
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1c(cco1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1occc1C)C
• InChI: InChI=1S/C21H21N3O4/c1-12-4-6-27-19(12)21(26)24-5-7-28-20-16(11-24)8-15(9-17(20)25)18-14(3)22-10-13(2)23-18/h4,6,8-10,25H,5,7,11H2,1-3H3
• InChIKey: QTRALMNZLRJBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methylfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methyl-2-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7970049
• LogD (pH = 7.4): 1.7928662
• Log P: 1.797089
• Molar Refractivity: 103.083 cm^3
• Polarizability: 40.155376 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -3.53
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 2