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

• ChemBase ID: 323247
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)c1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H28N2O4/c1-2-3-7-19-15-25(14-18-6-4-5-8-20(18)29-19)12-11-24-23(26)17-9-10-21-22(13-17)28-16-27-21/h4-6,8-10,13,19H,2-3,7,11-12,14-16H2,1H3,(H,24,26)
• InChIKey: YXVDHQFNJGZCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0815177
• LogD (pH = 7.4): 3.6436157
• Log P: 3.9129517
• Molar Refractivity: 111.0707 cm^3
• Polarizability: 43.26246 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.89
• LOG S: -4.03
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5