7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 370716
• Molecular Formular: C27H31NO4
• Molecular Mass: 433.53934
• Monoisotopic Mass: 433.22530848
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1c(ccc(c1)C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(C)ccc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H31NO4/c1-18-9-10-19(2)21(13-18)16-28-11-12-32-26-22(17-28)14-20(15-25(26)30-4)23-7-6-8-24(29-3)27(23)31-5/h6-10,13-15H,11-12,16-17H2,1-5H3
• InChIKey: VHJAWCULAKXSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-dimethoxyphenyl)-4-(2,5-dimethylbenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.17045
• LogD (pH = 7.4): 4.91494
• Log P: 5.510974
• Molar Refractivity: 128.3157 cm^3
• Polarizability: 50.82531 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.38
• LOG S: -4.71
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3