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

• ChemBase ID: 429586
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCc1nccs1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H27N3O2S/c1-2-3-7-17-15-23(14-16-6-4-5-8-18(16)25-17)11-9-19(24)22-13-20-21-10-12-26-20/h4-6,8,10,12,17H,2-3,7,9,11,13-15H2,1H3,(H,22,24)
• InChIKey: MDAOMJJQBBBEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19539069
• LogD (pH = 7.4): 1.9586258
• Log P: 3.001843
• Molar Refractivity: 103.8906 cm^3
• Polarizability: 40.63393 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -4.5
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6