N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 498431
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc3c(OCCO3)cc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc3c(c2)OCCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N2O5/c1-3-18-15-25(14-17-12-19(27-2)5-7-20(17)30-18)9-8-24-23(26)16-4-6-21-22(13-16)29-11-10-28-21/h4-7,12-13,18H,3,8-11,14-15H2,1-2H3,(H,24,26)
• InChIKey: QSBVBRGANOTAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.683115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2669883
• LogD (pH = 7.4): 2.6164367
• Log P: 2.7560422
• Molar Refractivity: 113.5224 cm^3
• Polarizability: 43.951065 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.28
• LOG S: -3.83
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4