4-(2H-1,3-benzodioxol-5-ylmethyl)-7-(3,4-dihydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 316798
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(Cc3cc4c(OCO4)cc3)CCOc2cc1
• Canonical SMILES: C1CN(Cc2ccc3c(c2)OCO3)Cc2c(O1)ccc(c2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C27H25NO3/c1-2-4-21-14-22(7-6-20(21)3-1)23-8-10-25-24(15-23)17-28(11-12-29-25)16-19-5-9-26-27(13-19)31-18-30-26/h1-5,8-10,13-15H,6-7,11-12,16-18H2
• InChIKey: GGIGUKRBWBZVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-(3,4-dihydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-(3,4-dihydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dihydro-2-naphthalenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1391983
• LogD (pH = 7.4): 5.484238
• Log P: 5.622084
• Molar Refractivity: 122.4502 cm^3
• Polarizability: 47.29992 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 6.12
• LOG S: -5.31
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3