[4-(3,5-dichloro-4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 773605
• Molecular Formular: C18H17Cl2NO3
• Molecular Mass: 366.23848
• Monoisotopic Mass: 365.05854877
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C18H17Cl2NO3/c1-11-15(19)7-13(8-16(11)20)18(23)21-4-5-24-17-3-2-12(10-22)6-14(17)9-21/h2-3,6-8,22H,4-5,9-10H2,1H3
• InChIKey: DLHWBDOMPYIHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dichloro-4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(3,5-dichloro-4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(3,5-dichloro-4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.620676
• LogD (pH = 7.4): 3.620676
• Log P: 3.620676
• Molar Refractivity: 95.5033 cm^3
• Polarizability: 36.232845 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.27
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2