1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 457242
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H27N3O3/c1-25-10-2-8-22-9-7-14(13-22)12-20-19(24)21-16-4-5-17-15(11-16)3-6-18(17)23/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H2,20,21,24)
• InChIKey: VECSBPMIYLIGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC Traditional name: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.968193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3086212
• LogD (pH = 7.4): -0.9813764
• Log P: 1.061776
• Molar Refractivity: 99.6403 cm^3
• Polarizability: 37.415573 Å^3
• Polar Surface Area: 70.67 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: 2.08
• LOG S: -3.5
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7