3-{[2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 608078
• Molecular Formular: C28H28N2O4S
• Molecular Mass: 488.59792
• Monoisotopic Mass: 488.17697839
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C28H28N2O4S/c1-32-23-15-19(16-24(33-2)27(23)34-3)25-12-13-30(22-10-6-7-11-26(22)35-25)17-20-14-18-8-4-5-9-21(18)29-28(20)31/h4-11,14-16,25H,12-13,17H2,1-3H3,(H,29,31)
• InChIKey: CPLGIMDRWKNOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9318027
• LogD (pH = 7.4): 4.9321065
• Log P: 4.932111
• Molar Refractivity: 143.0624 cm^3
• Polarizability: 53.715347 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -6.74
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3