2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 861227
• Molecular Formular: C20H21NO2S
• Molecular Mass: 339.45124
• Monoisotopic Mass: 339.12929992
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2)CC1CC1
• Canonical SMILES: c1ccc2c(c1)N(CCC(S2)c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C20H21NO2S/c1-2-4-20-16(3-1)21(12-14-5-6-14)10-9-19(24-20)15-7-8-17-18(11-15)23-13-22-17/h1-4,7-8,11,14,19H,5-6,9-10,12-13H2
• InChIKey: SFZYASTVBSPHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.538445
• LogD (pH = 7.4): 4.5779095
• Log P: 4.5784364
• Molar Refractivity: 98.232 cm^3
• Polarizability: 38.004013 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.15
• LOG S: -5.05
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3