N-(butan-2-yl)-3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 405871
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NC(CC)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NC(CC)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H32N2O2/c1-4-6-10-18-15-22(13-12-20(23)21-16(3)5-2)14-17-9-7-8-11-19(17)24-18/h7-9,11,16,18H,4-6,10,12-15H2,1-3H3,(H,21,23)
• InChIKey: MPTABDQFUILGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99914485
• LogD (pH = 7.4): 2.7566965
• Log P: 3.841316
• Molar Refractivity: 98.434 cm^3
• Polarizability: 38.79661 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -4.47
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5