2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(furan-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 624027
• Molecular Formular: C22H20ClNO4S
• Molecular Mass: 429.9165
• Monoisotopic Mass: 429.08015681
• SMILES: N1(c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cc(cc2)OC)Cc1occc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccco1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H20ClNO4S/c1-25-14-4-5-18-22(9-14)29-21(6-7-24(18)12-15-3-2-8-26-15)16-10-19-20(11-17(16)23)28-13-27-19/h2-5,8-11,21H,6-7,12-13H2,1H3
• InChIKey: YKGMWVAPKSZTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(furan-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(furan-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(6-chloro-1,3-benzodioxol-5-yl)-5-(2-furylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 5.028947
• LogD (pH = 7.4): 5.0289526
• Log P: 5.0289526
• Molar Refractivity: 114.5615 cm^3
• Polarizability: 44.069073 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 5.92
• LOG S: -5.24
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4