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

• ChemBase ID: 629630
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: N1(C(=O)C2(CC2)N)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H18ClN3O3/c19-13-1-2-14(21-9-13)11-7-12-10-22(17(24)18(20)3-4-18)5-6-25-16(12)15(23)8-11/h1-2,7-9,23H,3-6,10,20H2
• InChIKey: DOYIKXIVBLGNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8805129
• LogD (pH = 7.4): 0.7776255
• Log P: 1.4980441
• Molar Refractivity: 93.3698 cm^3
• Polarizability: 37.706028 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.29
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2