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

• ChemBase ID: 459672
• Molecular Formular: C22H24ClNO4
• Molecular Mass: 401.88326
• Monoisotopic Mass: 401.13938593
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H24ClNO4/c1-26-19-7-6-17(23)12-18(19)15-10-16-13-24(22(25)14-4-3-5-14)8-9-28-21(16)20(11-15)27-2/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3
• InChIKey: JVCSXCQXQNERJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.972633
• LogD (pH = 7.4): 3.9726331
• Log P: 3.9726331
• Molar Refractivity: 108.2337 cm^3
• Polarizability: 43.321423 Å^3
• Polar Surface Area: 48.0 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: 3.68
• LOG S: -4.64
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2