3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 464061
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(NC(=O)CCNC(c2cc3c(OCCCO3)cc2)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C17H21N3O3S/c1-12(18-6-5-16(21)20-17-19-7-10-24-17)13-3-4-14-15(11-13)23-9-2-8-22-14/h3-4,7,10-12,18H,2,5-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: ZFLXSILGIJSKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.776069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0106233
• LogD (pH = 7.4): 0.48112723
• Log P: 1.9132698
• Molar Refractivity: 93.2906 cm^3
• Polarizability: 35.815357 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -3.81
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6