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

• ChemBase ID: 818056
• Molecular Formular: C21H18ClNO4
• Molecular Mass: 383.82492
• Monoisotopic Mass: 383.09243574
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(occ1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H18ClNO4/c1-13-18(5-7-26-13)21(25)23-6-8-27-20-16(12-23)9-15(11-19(20)24)14-3-2-4-17(22)10-14/h2-5,7,9-11,24H,6,8,12H2,1H3
• InChIKey: KTXOGNGBYQPYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9539955
• LogD (pH = 7.4): 3.9515555
• Log P: 3.9540267
• Molar Refractivity: 103.6216 cm^3
• Polarizability: 40.270626 Å^3
• Polar Surface Area: 62.91 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: 3.46
• LOG S: -4.95
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2