3-(2-amino-1,3-thiazol-4-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

• ChemBase ID: 789141
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: n1c(scc1CCC(=O)N[C@@H]1c2c(CCC1)cccc2)N
• Canonical SMILES: O=C(N[C@H]1CCCc2c1cccc2)CCc1csc(n1)N
• InChI: InChI=1S/C16H19N3OS/c17-16-18-12(10-21-16)8-9-15(20)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,10,14H,3,5,7-9H2,(H2,17,18)(H,19,20)/t14-/m0/s1
• InChIKey: IQIRXCBCYLZPEB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.231826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5124753
• LogD (pH = 7.4): 2.5727658
• Log P: 2.573595
• Molar Refractivity: 84.4382 cm^3
• Polarizability: 32.120308 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.85
• LOG S: -3.83
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4