3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase ID: 459247
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: n1c2c(sc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)CCCC2
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCc2nc3c(s2)CCCC3)CCC(=O)N1
• InChI: InChI=1S/C23H29N3O3S/c1-29-17-8-6-16(7-9-17)14-23(13-11-21(28)26-23)12-10-20(27)24-15-22-25-18-4-2-3-5-19(18)30-22/h6-9H,2-5,10-15H2,1H3,(H,24,27)(H,26,28)
• InChIKey: PNFRJGAARWENSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• Synonyms: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.594411
• LogD (pH = 7.4): 2.5948167
• Log P: 2.5948222
• Molar Refractivity: 116.0509 cm^3
• Polarizability: 44.971672 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.5
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7