2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 449861
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c1(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C21H21N5O3/c1-12-10-24-13(2)18(25-12)14-8-15-11-26(6-7-29-19(15)17(27)9-14)21-16(20(22)28)4-3-5-23-21/h3-5,8-10,27H,6-7,11H2,1-2H3,(H2,22,28)
• InChIKey: PAVASOPEHKXVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• Synonyms: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.407128
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1304353
• LogD (pH = 7.4): 1.2547443
• Log P: 1.2608979
• Molar Refractivity: 108.4427 cm^3
• Polarizability: 41.759373 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.81
• LOG S: -2.75
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 3