4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol

• ChemBase ID: 562405
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(c(cc1)O)OC
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2)OC)O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H25NO4/c1-4-16-13-21(11-14-5-7-18(22)20(9-14)24-3)12-15-10-17(23-2)6-8-19(15)25-16/h5-10,16,22H,4,11-13H2,1-3H3
• InChIKey: HQIVCABDESGHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol
• Synonyms: 4-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.929996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.845456
• LogD (pH = 7.4): 3.3811853
• Log P: 3.630109
• Molar Refractivity: 97.5576 cm^3
• Polarizability: 38.07675 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -2.76
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 2