3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 395867
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(NC(=O)CCNCc2cc3c(OC(C3)C)cc2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-8-13-9-12(2-3-14(13)21-11)10-17-5-4-15(20)19-16-18-6-7-22-16/h2-3,6-7,9,11,17H,4-5,8,10H2,1H3,(H,18,19,20)
• InChIKey: POMCCWJQMKLYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.777271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72729146
• LogD (pH = 7.4): 0.72482085
• Log P: 2.216558
• Molar Refractivity: 87.2406 cm^3
• Polarizability: 33.201622 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -3.75
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6