5-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 323357
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1occc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1ccco1
• InChI: InChI=1S/C23H25NO4S/c1-25-19-13-16(14-20(26-2)23(19)27-3)21-10-11-24(15-17-7-6-12-28-17)18-8-4-5-9-22(18)29-21/h4-9,12-14,21H,10-11,15H2,1-3H3
• InChIKey: ROPLBCROFXXDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(2-furylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4863305
• LogD (pH = 7.4): 4.486332
• Log P: 4.486332
• Molar Refractivity: 116.9162 cm^3
• Polarizability: 44.752728 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -5.64
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 3