5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 480387
• Molecular Formular: C25H23NO4S
• Molecular Mass: 433.51942
• Monoisotopic Mass: 433.13477922
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1c(OC)cccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccccc1C1CC(=O)N(c2c(S1)cccc2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23NO4S/c1-28-20-8-4-2-6-18(20)24-15-25(27)26(19-7-3-5-9-23(19)31-24)16-17-10-11-21-22(14-17)30-13-12-29-21/h2-11,14,24H,12-13,15-16H2,1H3
• InChIKey: ZHNCZWKRPQPPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.374174
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2981997
• LogD (pH = 7.4): 4.2981997
• Log P: 4.2981997
• Molar Refractivity: 121.3505 cm^3
• Polarizability: 47.21586 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -5.16
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3