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

• ChemBase ID: 345712
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCc2nc3c(s2)CCCC3)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N5O2S/c1-11-7-8-13(18-24-23-12(2)26-18)9-15(11)22-19(25)20-10-17-21-14-5-3-4-6-16(14)27-17/h7-9H,3-6,10H2,1-2H3,(H2,20,22,25)
• InChIKey: HBOXKNMSXHQHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6584144
• LogD (pH = 7.4): 2.6588192
• Log P: 2.6588247
• Molar Refractivity: 116.148 cm^3
• Polarizability: 39.138096 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -4.54
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4