3-(hydroxymethyl)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 328903
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C15H17NO4/c1-10-6-12-7-11(2-3-13(12)20-10)14(18)16-5-4-15(19,8-16)9-17/h2-3,6-7,17,19H,4-5,8-9H2,1H3
• InChIKey: MWDDJDRVWDSVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1216894
• LogD (pH = 7.4): 0.12168919
• Log P: 0.12168952
• Molar Refractivity: 73.9614 cm^3
• Polarizability: 29.026924 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -0.84
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2