4-{3-[9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butyl}phenol

• ChemBase ID: 558713
• Molecular Formular: C27H31NO4
• Molecular Mass: 433.53934
• Monoisotopic Mass: 433.22530848
• SMILES: c12c(c(cc(c2)c2ccc(cc2)OC)OC)OCCN(C1)C(CCc1ccc(cc1)O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(CCc1ccc(cc1)O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C27H31NO4/c1-19(4-5-20-6-10-24(29)11-7-20)28-14-15-32-27-23(18-28)16-22(17-26(27)31-3)21-8-12-25(30-2)13-9-21/h6-13,16-17,19,29H,4-5,14-15,18H2,1-3H3
• InChIKey: MRNXPXHJOBFQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butyl}phenol
• IUPAC Traditional name: 4-{3-[9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butyl}phenol
• Synonyms: 4-{3-[9-methoxy-7-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]butyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.307949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5881417
• LogD (pH = 7.4): 4.3333983
• Log P: 5.3415813
• Molar Refractivity: 127.5258 cm^3
• Polarizability: 50.82585 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.98
• LOG S: -5.08
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5