2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 753266
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2OS/c1-10(2)15-17-11(3)14(20-15)16(19)18-8-12-6-4-5-7-13(12)9-18/h4-7,10H,8-9H2,1-3H3
• InChIKey: VOAQZJCJNSPUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3-dihydroisoindole
• Synonyms: 2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0360737
• LogD (pH = 7.4): 3.036127
• Log P: 3.0361278
• Molar Refractivity: 81.3231 cm^3
• Polarizability: 30.696535 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.05
• LOG S: -3.04
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2