(2S)-2-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3,3-dimethylbutan-1-ol

• ChemBase ID: 834367
• Molecular Formular: C15H20ClNOS
• Molecular Mass: 297.8434
• Monoisotopic Mass: 297.09541295
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C15H20ClNOS/c1-15(2,3)13(9-18)17-8-12-14(16)10-6-4-5-7-11(10)19-12/h4-7,13,17-18H,8-9H2,1-3H3/t13-/m1/s1
• InChIKey: VIRLUXGWRUYKCM-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3,3-dimethylbutan-1-ol
• IUPAC Traditional name: (2S)-2-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3,3-dimethylbutan-1-ol
• Synonyms: (2S)-2-{[(3-chloro-1-benzothien-2-yl)methyl]amino}-3,3-dimethyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2579676
• LogD (pH = 7.4): 2.8913727
• Log P: 4.1360726
• Molar Refractivity: 81.3398 cm^3
• Polarizability: 33.42038 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.34
• LOG S: -4.07
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5