N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 622325
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3S/c25-20(23-15-19-18-6-2-1-4-16(18)9-12-27-19)7-10-22(11-8-21(26)24-22)14-17-5-3-13-28-17/h1-6,13,19H,7-12,14-15H2,(H,23,25)(H,24,26)
• InChIKey: QLUVOVSJZSVHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5274858
• LogD (pH = 7.4): 2.527486
• Log P: 2.527486
• Molar Refractivity: 109.0794 cm^3
• Polarizability: 42.25081 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.19
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7