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

• ChemBase ID: 639393
• Molecular Formular: C23H26ClNO4
• Molecular Mass: 415.90984
• Monoisotopic Mass: 415.155036
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C23H26ClNO4/c1-23(2)13-16(6-8-29-23)22(27)25-7-9-28-21-18(14-25)10-17(12-20(21)26)15-4-3-5-19(24)11-15/h3-5,10-12,16,26H,6-9,13-14H2,1-2H3
• InChIKey: RENYXZDYQIQXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8781707
• LogD (pH = 7.4): 3.8757317
• Log P: 3.878203
• Molar Refractivity: 113.0957 cm^3
• Polarizability: 45.10864 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -5.35
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2