ethyl 4-[(4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 448288
• Molecular Formular: C22H30N6O4S
• Molecular Mass: 474.5764
• Monoisotopic Mass: 474.20492447
• SMILES: n1(c(nnc1)SCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C22H30N6O4S/c1-3-31-22(30)27-8-6-26(7-9-27)13-17-4-5-19-18(12-17)14-28(10-11-32-19)20(29)15-33-21-24-23-16-25(21)2/h4-5,12,16H,3,6-11,13-15H2,1-2H3
• InChIKey: SCUZAIXWBGZZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[(4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.66872
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.35084784
• LogD (pH = 7.4): 0.5803399
• Log P: 0.62431294
• Molar Refractivity: 128.5487 cm^3
• Polarizability: 48.541084 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.1
• LOG S: -3.44
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5