[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase ID: 548404
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1c(sc2c1CCCC2)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1nc2c(s1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C22H25N3OS/c1-26-20-10-4-2-8-18(20)15-25(14-17-7-6-12-23-13-17)16-22-24-19-9-3-5-11-21(19)27-22/h2,4,6-8,10,12-13H,3,5,9,11,14-16H2,1H3
• InChIKey: PIBBQKIPTVYCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• Synonyms: (2-methoxybenzyl)(pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5628421
• LogD (pH = 7.4): 4.1620317
• Log P: 4.178814
• Molar Refractivity: 109.6641 cm^3
• Polarizability: 42.428406 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -2.86
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7