N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 781191
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)CCc1scnc1C
• InChI: InChI=1S/C20H24N2O3S/c1-14-19(26-12-21-14)8-9-20(23)22(16-4-2-3-5-16)11-15-6-7-17-18(10-15)25-13-24-17/h6-7,10,12,16H,2-5,8-9,11,13H2,1H3
• InChIKey: KKCOMWUDPKGARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3206496
• LogD (pH = 7.4): 3.3209789
• Log P: 3.3209832
• Molar Refractivity: 100.1129 cm^3
• Polarizability: 38.988007 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.72
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6