4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 702913
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: n1nn(c(n1)C)CCCN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)CCCn1nnnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-13-4-5-18(27-13)15-10-16-12-23(8-9-26-19(16)17(25)11-15)6-3-7-24-14(2)20-21-22-24/h4-5,10-11,25H,3,6-9,12H2,1-2H3
• InChIKey: GIOANQFMFZFASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8888647
• LogD (pH = 7.4): 2.4450936
• Log P: 2.7163265
• Molar Refractivity: 119.0299 cm^3
• Polarizability: 41.155903 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -2.82
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5