3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide

• ChemBase ID: 423558
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCc1cc3c(OCO3)cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CCc2ccc3c(c2)OCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H30N2O5/c1-32-24-9-5-3-7-22(24)27-18-30(17-21-6-2-4-8-23(21)35-27)15-14-29-28(31)13-11-20-10-12-25-26(16-20)34-19-33-25/h2-10,12,16,27H,11,13-15,17-19H2,1H3,(H,29,31)
• InChIKey: ZZXGEZNOORXVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276727
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3858144
• LogD (pH = 7.4): 3.903565
• Log P: 4.13602
• Molar Refractivity: 132.3243 cm^3
• Polarizability: 51.902122 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.61
• LOG S: -4.83
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7