3-(2-methyl-1,3-benzothiazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 528295
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1c2c(sc1C)ccc(NC(=O)N(Cc1ccncc1)CC1OCCC1)c2
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H22N4O2S/c1-14-22-18-11-16(4-5-19(18)27-14)23-20(25)24(13-17-3-2-10-26-17)12-15-6-8-21-9-7-15/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,25)
• InChIKey: UHDHKJCBODGRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-benzothiazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(2-methyl-1,3-benzothiazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(2-methyl-1,3-benzothiazol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4027948
• LogD (pH = 7.4): 2.511809
• Log P: 2.5134432
• Molar Refractivity: 105.6129 cm^3
• Polarizability: 41.255695 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -1.96
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5