7-(5-chloro-2-methoxyphenyl)-4-(furan-2-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 328401
• Molecular Formular: C22H20ClNO5
• Molecular Mass: 413.8509
• Monoisotopic Mass: 413.10300043
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H20ClNO5/c1-26-18-6-5-16(23)12-17(18)14-10-15-13-24(22(25)19-4-3-8-28-19)7-9-29-21(15)20(11-14)27-2/h3-6,8,10-12H,7,9,13H2,1-2H3
• InChIKey: VJYPPKKOAUIEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloro-2-methoxyphenyl)-4-(furan-2-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(5-chloro-2-methoxyphenyl)-4-(furan-2-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(5-chloro-2-methoxyphenyl)-4-(2-furoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6626892
• LogD (pH = 7.4): 3.6626892
• Log P: 3.6626892
• Molar Refractivity: 109.2949 cm^3
• Polarizability: 42.94676 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -4.85
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 2