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

• ChemBase ID: 646264
• Molecular Formular: C26H25ClN2O3
• Molecular Mass: 448.9413
• Monoisotopic Mass: 448.15537035
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C26H25ClN2O3/c1-30-24-8-7-20(27)14-22(24)18-11-19-15-29(9-10-32-26(19)25(13-18)31-2)16-21-12-17-5-3-4-6-23(17)28-21/h3-8,11-14,28H,9-10,15-16H2,1-2H3
• InChIKey: BREPNMVFNWHETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6527944
• LogD (pH = 7.4): 5.085995
• Log P: 5.2646103
• Molar Refractivity: 127.5389 cm^3
• Polarizability: 51.83959 Å^3
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.54
• LOG S: -6.14
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 3