1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase ID: 402624
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1ccc(c2nc(no2)C)cc1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C18H19N5O2S/c1-10-19-17(25-23-10)12-6-8-13(9-7-12)21-18(24)22-14-4-3-5-15-16(14)20-11(2)26-15/h6-9,14H,3-5H2,1-2H3,(H2,21,22,24)
• InChIKey: VHGCGXMEBHZFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC Traditional name: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• Synonyms: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.807407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5472832
• LogD (pH = 7.4): 3.5499551
• Log P: 3.5499911
• Molar Refractivity: 110.771 cm^3
• Polarizability: 37.377613 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -4.42
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3