5-(2H-1,3-benzodioxol-4-ylmethyl)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 706356
• Molecular Formular: C24H23NO3S
• Molecular Mass: 405.50932
• Monoisotopic Mass: 405.1398646
• SMILES: N1(c2c(SC(c3cc(OC)ccc3)CC1)cccc2)Cc1c2OCOc2ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H23NO3S/c1-26-19-8-4-6-17(14-19)22-12-13-25(20-9-2-3-11-23(20)29-22)15-18-7-5-10-21-24(18)28-16-27-21/h2-11,14,22H,12-13,15-16H2,1H3
• InChIKey: NUKLZECUVXUQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-4-ylmethyl)-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(1,3-benzodioxol-4-ylmethyl)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.364505
• LogD (pH = 7.4): 5.3646593
• Log P: 5.364661
• Molar Refractivity: 117.3658 cm^3
• Polarizability: 45.319717 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.87
• LOG S: -6.08
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3