N-cyclopentyl-1-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 320632
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)c1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C19H21N3OS/c1-21-13-20-17-10-15(6-7-18(17)21)19(23)22(16-4-2-3-5-16)11-14-8-9-24-12-14/h6-10,12-13,16H,2-5,11H2,1H3
• InChIKey: KYHSKEMWPLAFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-methyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-cyclopentyl-1-methyl-N-(3-thienylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.6407895
• Molar Refractivity: 96.8686 cm^3
• Polarizability: 37.80027 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5707057
• LogD (pH = 7.4): 3.6398115

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -3.9
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0