N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 491847
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc3c(OCO3)cc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-17-13-24(12-16-10-18(26-2)5-7-19(16)29-17)9-8-23-22(25)15-4-6-20-21(11-15)28-14-27-20/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3,(H,23,25)
• InChIKey: IQXISJOAPJQDGM-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3847064
• LogD (pH = 7.4): 2.728708
• Log P: 2.8661432
• Molar Refractivity: 108.3319 cm^3
• Polarizability: 42.110825 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: 3.92
• LOG S: -3.2
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4