N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 386421
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC(Cc2cscc2)CO)ccc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C18H21N3O3S/c22-11-14(8-13-4-7-25-12-13)10-20-17(23)15-2-1-3-16(9-15)21-6-5-19-18(21)24/h1-4,7,9,12,14,22H,5-6,8,10-11H2,(H,19,24)(H,20,23)
• InChIKey: YNPCKMYUAGJRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0759399
• LogD (pH = 7.4): 1.07594
• Log P: 1.0759401
• Molar Refractivity: 96.9923 cm^3
• Polarizability: 36.56009 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.55
• LOG S: -2.29
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7