7-(3-chlorophenyl)-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 341615
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCCO1
• InChI: InChI=1S/C20H20ClNO4/c21-16-4-1-3-13(10-16)14-9-15-12-22(20(24)18-5-2-7-25-18)6-8-26-19(15)17(23)11-14/h1,3-4,9-11,18,23H,2,5-8,12H2
• InChIKey: RTGMRCIJHIIBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(oxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(oxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(tetrahydrofuran-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.2036464
• LogD (pH = 7.4): 3.2012064
• Log P: 3.2036777
• Molar Refractivity: 99.0277 cm^3
• Polarizability: 39.58816 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.64063
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.22
• LOG S: -3.82
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4