5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 698214
• Molecular Formular: C25H27NO4S
• Molecular Mass: 437.55118
• Monoisotopic Mass: 437.16607935
• SMILES: S1c2c(N(CCC1c1cc(c(c(c1)OC)OC)OC)C/C=C/c1occc1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)C/C=C/c1ccco1
• InChI: InChI=1S/C25H27NO4S/c1-27-21-16-18(17-22(28-2)25(21)29-3)23-12-14-26(13-6-8-19-9-7-15-30-19)20-10-4-5-11-24(20)31-23/h4-11,15-17,23H,12-14H2,1-3H3/b8-6+
• InChIKey: NEHUARBWLDCLKW-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): 5.095451
• LogD (pH = 7.4): 5.0962377
• Log P: 5.0962477
• Molar Refractivity: 127.2348 cm^3
• Polarizability: 48.274162 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -6.75
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 4