2-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 610382
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: c1(nc2c(s1)CCCC2)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H19NO3S/c1-18-12-9-8-10(14(19-2)15(12)20-3)16-17-11-6-4-5-7-13(11)21-16/h8-9H,4-7H2,1-3H3
• InChIKey: UBSQILWQSVOOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.641863
• LogD (pH = 7.4): 3.6423979
• Log P: 3.6424046
• Molar Refractivity: 92.7541 cm^3
• Polarizability: 32.415638 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -4.0
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4