1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1,3-benzothiazol-5-yl)urea

• ChemBase ID: 862304
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1c2cc(NC(=O)NCC(CN3CCCCCC3)O)ccc2sc1
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C17H24N4O2S/c22-14(11-21-7-3-1-2-4-8-21)10-18-17(23)20-13-5-6-16-15(9-13)19-12-24-16/h5-6,9,12,14,22H,1-4,7-8,10-11H2,(H2,18,20,23)
• InChIKey: QBJCEDMPBMUDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1,3-benzothiazol-5-yl)urea
• IUPAC Traditional name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(1,3-benzothiazol-5-yl)urea
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-N'-1,3-benzothiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020652
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3628249
• LogD (pH = 7.4): 0.12940314
• Log P: 1.9245571
• Molar Refractivity: 96.2897 cm^3
• Polarizability: 37.786198 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.11
• LOG S: -4.4
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5