N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 741272
• Molecular Formular: C17H19ClN4OS
• Molecular Mass: 362.87696
• Monoisotopic Mass: 362.09680993
• SMILES: n1c2c([nH]c1CCCNC(=O)CCc1c(ncs1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCc1scnc1C)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN4OS/c1-11-15(24-10-20-11)6-7-17(23)19-8-2-3-16-21-13-5-4-12(18)9-14(13)22-16/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: AUDLWHCPZSKNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4480207
• LogD (pH = 7.4): 2.6060197
• Log P: 2.608515
• Molar Refractivity: 95.5328 cm^3
• Polarizability: 37.90175 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.62
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7