N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 787039
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1nc2c(s1)CCCC2)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O2S/c1-27-19-10-4-2-8-17(19)15-25(14-16-7-6-12-23-13-16)22(26)21-24-18-9-3-5-11-20(18)28-21/h2,4,6-8,10,12-13H,3,5,9,11,14-15H2,1H3
• InChIKey: ZSHRRLPQFXQPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7675369
• LogD (pH = 7.4): 3.8387787
• Log P: 3.839788
• Molar Refractivity: 110.1434 cm^3
• Polarizability: 41.918556 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.57
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6