7-(3-chlorophenyl)-4-(furan-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 616188
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)OC)OCCN(C2)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClNO3/c1-24-20-12-16(15-4-2-5-18(22)11-15)10-17-13-23(7-9-26-21(17)20)14-19-6-3-8-25-19/h2-6,8,10-12H,7,9,13-14H2,1H3
• InChIKey: WUJDIOXJGBLLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(furan-2-ylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(furan-2-ylmethyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-(2-furylmethyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9345376
• LogD (pH = 7.4): 4.312242
• Log P: 4.463765
• Molar Refractivity: 102.5026 cm^3
• Polarizability: 40.944847 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.23
• LOG S: -4.01
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3