2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 836128
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: N(C(=O)C(N(C1CC1)Cc1cc2c(OCO2)cc1)C)c1nccs1
• Canonical SMILES: O=C(C(N(C1CC1)Cc1ccc2c(c1)OCO2)C)Nc1nccs1
• InChI: InChI=1S/C17H19N3O3S/c1-11(16(21)19-17-18-6-7-24-17)20(13-3-4-13)9-12-2-5-14-15(8-12)23-10-22-14/h2,5-8,11,13H,3-4,9-10H2,1H3,(H,18,19,21)
• InChIKey: BATJZTIUSGWFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4278709
• LogD (pH = 7.4): 2.7113075
• Log P: 2.8275328
• Molar Refractivity: 91.1163 cm^3
• Polarizability: 35.09483 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.85
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6