3-(1,3-benzothiazol-5-yl)-1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 503805
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1c2cc(NC(=O)NCC3CN(CC3)CCCOC)ccc2sc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C17H24N4O2S/c1-23-8-2-6-21-7-5-13(11-21)10-18-17(22)20-14-3-4-16-15(9-14)19-12-24-16/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H2,18,20,22)
• InChIKey: LXHIQZJCPRRROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-5-yl)-1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-5-yl)-1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.048077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0318475
• LogD (pH = 7.4): -0.70446265
• Log P: 1.3386918
• Molar Refractivity: 97.0433 cm^3
• Polarizability: 37.85835 Å^3
• Polar Surface Area: 66.49 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: 1.56
• LOG S: -3.07
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7