2-(2H-1,3-benzodioxol-5-yl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 322244
• Molecular Formular: C23H23NO4S
• Molecular Mass: 409.49802
• Monoisotopic Mass: 409.13477922
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCC(Sc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23NO4S/c1-25-14-18-8-7-17(28-18)13-24-11-10-22(29-23-5-3-2-4-19(23)24)16-6-9-20-21(12-16)27-15-26-20/h2-9,12,22H,10-11,13-15H2,1H3
• InChIKey: XMPMVHSULYNQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.378356
• LogD (pH = 7.4): 4.378357
• Log P: 4.378357
• Molar Refractivity: 114.7381 cm^3
• Polarizability: 44.03203 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.9
• LOG S: -5.26
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 4