9-methoxy-7-(2-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 498657
• Molecular Formular: C27H29NO3
• Molecular Mass: 415.52406
• Monoisotopic Mass: 415.21474379
• SMILES: c12c(c(cc(c2)c2c(OC)cccc2)OC)OCCN(C1)C1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCc2c(C1)cccc2)c1ccccc1OC
• InChI: InChI=1S/C27H29NO3/c1-29-25-10-6-5-9-24(25)21-15-22-18-28(13-14-31-27(22)26(17-21)30-2)23-12-11-19-7-3-4-8-20(19)16-23/h3-10,15,17,23H,11-14,16,18H2,1-2H3
• InChIKey: NSFSBQDLIOZJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(2-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(2-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(2-methoxyphenyl)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.392346
• LogD (pH = 7.4): 4.070402
• Log P: 5.4746876
• Molar Refractivity: 124.1059 cm^3
• Polarizability: 49.44478 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.76
• LOG S: -5.45
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2