N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 350952
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2ccc3c(c2)OCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H30N2O4/c1-2-3-7-20-16-26(15-19-6-4-5-8-21(19)30-20)12-11-24(27)25-14-18-9-10-22-23(13-18)29-17-28-22/h4-6,8-10,13,20H,2-3,7,11-12,14-17H2,1H3,(H,25,27)
• InChIKey: XSWVUEBXHXJWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.994504
• LogD (pH = 7.4): 2.7406056
• Log P: 3.8931172
• Molar Refractivity: 115.1221 cm^3
• Polarizability: 45.31773 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.86
• LOG S: -4.59
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6