methyl 1-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperidine-2-carboxylate

• ChemBase ID: 321618
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: N1(C(=O)CN2CC(Oc3c(C2)cccc3)c2c(OC)cccc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C25H30N2O5/c1-30-22-13-6-4-10-19(22)23-16-26(15-18-9-3-5-12-21(18)32-23)17-24(28)27-14-8-7-11-20(27)25(29)31-2/h3-6,9-10,12-13,20,23H,7-8,11,14-17H2,1-2H3
• InChIKey: HUTSFSBINUYSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl}piperidine-2-carboxylate
• Synonyms: methyl 1-{[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7518042
• LogD (pH = 7.4): 2.9301631
• Log P: 3.016608
• Molar Refractivity: 120.2821 cm^3
• Polarizability: 47.254456 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.51
• LOG S: -3.69
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4