5-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 845961
• Molecular Formular: C24H29NOS
• Molecular Mass: 379.55816
• Monoisotopic Mass: 379.19698555
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)CC1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)CC1CCC=CC1
• InChI: InChI=1S/C24H29NOS/c1-18-7-6-10-23-24(18)25(17-19-8-4-3-5-9-19)16-15-22(27-23)20-11-13-21(26-2)14-12-20/h3-4,6-7,10-14,19,22H,5,8-9,15-17H2,1-2H3
• InChIKey: CGDADRJELPGCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(3-cyclohexen-1-ylmethyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.149139
• LogD (pH = 7.4): 6.280772
• Log P: 6.2827377
• Molar Refractivity: 118.8891 cm^3
• Polarizability: 45.153755 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 7.2
• LOG S: -8.31
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3