2-(4-methoxy-3-methylphenyl)-5-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 414244
• Molecular Formular: C23H24N2OS
• Molecular Mass: 376.51446
• Monoisotopic Mass: 376.1609344
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H24N2OS/c1-17-14-19(9-10-21(17)26-2)22-11-13-25(16-18-6-5-12-24-15-18)20-7-3-4-8-23(20)27-22/h3-10,12,14-15,22H,11,13,16H2,1-2H3
• InChIKey: ILZUNPBMFIMYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-methylphenyl)-5-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(4-methoxy-3-methylphenyl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(4-methoxy-3-methylphenyl)-5-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9645753
• LogD (pH = 7.4): 5.0361624
• Log P: 5.0371766
• Molar Refractivity: 114.4832 cm^3
• Polarizability: 43.750374 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.3
• LOG S: -6.11
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3