7-(3-chlorophenyl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 367683
• Molecular Formular: C22H20ClNO3
• Molecular Mass: 381.8521
• Monoisotopic Mass: 381.11317119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)C/C=C/c1occc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C/C=C/c1ccco1
• InChI: InChI=1S/C22H20ClNO3/c23-19-5-1-4-16(13-19)17-12-18-15-24(8-2-6-20-7-3-10-26-20)9-11-27-22(18)21(25)14-17/h1-7,10,12-14,25H,8-9,11,15H2/b6-2+
• InChIKey: ZQLPNDLLHFVEQM-QHHAFSJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(2E)-3-(2-furyl)-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8224316
• LogD (pH = 7.4): 4.865108
• Log P: 4.9277864
• Molar Refractivity: 108.3389 cm^3
• Polarizability: 42.55691 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.64
• LOG S: -5.15
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 4