5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 594369
• Molecular Formular: C19H19F2NS
• Molecular Mass: 331.4226664
• Monoisotopic Mass: 331.12062705
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)CC1CC1
• Canonical SMILES: Fc1cc(ccc1F)C1CCN(c2c(S1)cccc2)CC1CC1
• InChI: InChI=1S/C19H19F2NS/c20-15-8-7-14(11-16(15)21)18-9-10-22(12-13-5-6-13)17-3-1-2-4-19(17)23-18/h1-4,7-8,11,13,18H,5-6,9-10,12H2
• InChIKey: GTGOGKFFLLDBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2026024
• LogD (pH = 7.4): 5.240107
• Log P: 5.240607
• Molar Refractivity: 92.8979 cm^3
• Polarizability: 34.84142 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 0
• H Donor: 0
• Log P: 5.8
• LOG S: -6.5
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3