1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 768940
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: N1(C(=O)C(Cn2ncnc2)C)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(Cn1cncn1)C)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-14(10-24-13-21-12-22-24)20(25)23-5-6-27-19-16(11-23)8-15(9-17(19)26-2)18-4-3-7-28-18/h3-4,7-9,12-14H,5-6,10-11H2,1-2H3
• InChIKey: RSQXEMHXACFVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 9-methoxy-4-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2747154
• LogD (pH = 7.4): 2.274954
• Log P: 2.2749572
• Molar Refractivity: 118.7057 cm^3
• Polarizability: 42.018253 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -3.78
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5