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

• ChemBase ID: 539961
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1sccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2cccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O2S/c1-2-3-8-18-16-23(15-17-7-4-5-10-20(17)25-18)12-11-21(24)22-14-19-9-6-13-26-19/h4-7,9-10,13,18H,2-3,8,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: RGEKQOVCIAHKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3330264
• LogD (pH = 7.4): 3.0892432
• Log P: 4.182765
• Molar Refractivity: 106.2451 cm^3
• Polarizability: 41.506294 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: 4.94
• LOG S: -5.2
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6