4-(adamantan-2-yl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 854668
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: N1(C2C3CC4CC2CC(C3)C4)Cc2c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1C2CC3CC1CC(C2)C3)c1cccc(c1OC)OC
• InChI: InChI=1S/C28H35NO4/c1-30-24-6-4-5-23(28(24)32-3)19-14-22-16-29(7-8-33-27(22)25(15-19)31-2)26-20-10-17-9-18(12-20)13-21(26)11-17/h4-6,14-15,17-18,20-21,26H,7-13,16H2,1-3H3
• InChIKey: NFNXCXUCHQOOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-2-yl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(adamantan-2-yl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6068618
• LogD (pH = 7.4): 3.0290332
• Log P: 4.9354606
• Molar Refractivity: 129.0709 cm^3
• Polarizability: 52.072258 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.61
• LOG S: -4.62
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 2