6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 704964
• Molecular Formular: C20H18N4OS
• Molecular Mass: 362.44812
• Monoisotopic Mass: 362.12013222
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2cc3scnc3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H18N4OS/c1-23-16-6-3-2-5-14(16)22-19(23)17-7-4-10-24(17)20(25)13-8-9-15-18(11-13)26-12-21-15/h2-3,5-6,8-9,11-12,17H,4,7,10H2,1H3
• InChIKey: MRUXDTVNWDHISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.256897
• LogD (pH = 7.4): 3.3356805
• Log P: 3.3367918
• Molar Refractivity: 101.0336 cm^3
• Polarizability: 40.776608 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -4.67
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2