1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase ID: 606736
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c12oc(cc1cccc2NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H27N3O3/c1-14-11-16-5-3-6-17(18(16)25-14)21-19(23)20-12-15-7-9-22(13-15)8-4-10-24-2/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3,(H2,20,21,23)
• InChIKey: MWSILDKWIPNJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC Traditional name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(2-methyl-1-benzofuran-7-yl)urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(2-methyl-1-benzofuran-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.580922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8132306
• LogD (pH = 7.4): -0.48596823
• Log P: 1.5571506
• Molar Refractivity: 99.9634 cm^3
• Polarizability: 38.707153 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.01
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7