7-(5-chloro-2-methoxyphenyl)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 441147
• Molecular Formular: C24H24ClNO4
• Molecular Mass: 425.90466
• Monoisotopic Mass: 425.13938593
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)C/C=C/c1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C=C/c1ccco1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H24ClNO4/c1-27-22-8-7-19(25)15-21(22)17-13-18-16-26(9-3-5-20-6-4-11-29-20)10-12-30-24(18)23(14-17)28-2/h3-8,11,13-15H,9-10,12,16H2,1-2H3/b5-3+
• InChIKey: KDUCMSGFAILDGB-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6507125
• LogD (pH = 7.4): 4.8294697
• Log P: 4.9160094
• Molar Refractivity: 119.2844 cm^3
• Polarizability: 46.98009 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.7
• LOG S: -5.24
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 4