3-(1,3-benzothiazol-5-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea

• ChemBase ID: 858803
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: n1c2cc(NC(=O)NCC3(N4CCOCC4)CCCCCC3)ccc2sc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncs2)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c25-19(23-16-5-6-18-17(13-16)22-15-27-18)21-14-20(7-3-1-2-4-8-20)24-9-11-26-12-10-24/h5-6,13,15H,1-4,7-12,14H2,(H2,21,23,25)
• InChIKey: SYHCUOVZLVEVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-5-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-5-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-[(1-morpholin-4-ylcycloheptyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.039404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1264576
• LogD (pH = 7.4): 2.79944
• Log P: 3.2090647
• Molar Refractivity: 108.1635 cm^3
• Polarizability: 42.65318 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.53
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4