4-(1-aminocyclopropanecarbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 604975
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)C2(CC2)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H20N2O3S/c1-11-2-3-15(24-11)12-8-13-10-20(17(22)18(19)4-5-18)6-7-23-16(13)14(21)9-12/h2-3,8-9,21H,4-7,10,19H2,1H3
• InChIKey: SHVZRRDCWLDMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.544706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22962537
• LogD (pH = 7.4): 1.4284014
• Log P: 2.1645427
• Molar Refractivity: 93.0401 cm^3
• Polarizability: 37.13234 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.88