(2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase ID: 701330
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@@H](N)COC)CC
• Canonical SMILES: COC[C@@H](C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC)N
• InChI: InChI=1S/C16H24N4O2/c1-4-20(16(21)12(17)10-22-3)8-7-15-18-13-6-5-11(2)9-14(13)19-15/h5-6,9,12H,4,7-8,10,17H2,1-3H3,(H,18,19)/t12-/m0/s1
• InChIKey: WMVBMXNNXMABJB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• Synonyms: (2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7634761
• LogD (pH = 7.4): 0.34037316
• Log P: 0.8490546
• Molar Refractivity: 85.7471 cm^3
• Polarizability: 34.565594 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.38
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7