2-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase ID: 581691
• Molecular Formular: C17H24N2OS2
• Molecular Mass: 336.51526
• Monoisotopic Mass: 336.1330054
• SMILES: n1c(sc2c1CCCC2)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1nc2c(s1)CCCC2)Cc1cscc1)CO
• InChI: InChI=1S/C17H24N2OS2/c1-2-14(11-20)19(9-13-7-8-21-12-13)10-17-18-15-5-3-4-6-16(15)22-17/h7-8,12,14,20H,2-6,9-11H2,1H3
• InChIKey: LSHCPHDIYUIOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)(3-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9875787
• LogD (pH = 7.4): 3.570064
• Log P: 3.8591218
• Molar Refractivity: 93.0861 cm^3
• Polarizability: 36.017933 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -3.7
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7