N-(2-methyl-3-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)oxolane-2-carboxamide

• ChemBase ID: 694245
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1c(c(NC(=O)C2OCCC2)ccc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-14(19(24)22(3)13(2)18-20-9-11-26-18)6-4-7-15(12)21-17(23)16-8-5-10-25-16/h4,6-7,9,11,13,16H,5,8,10H2,1-3H3,(H,21,23)
• InChIKey: LKQGZFJJDQCVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-3-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-3-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)oxolane-2-carboxamide
• Synonyms: N-[2-methyl-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}carbonyl)phenyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4910316
• LogD (pH = 7.4): 2.4911947
• Log P: 2.4911988
• Molar Refractivity: 102.2156 cm^3
• Polarizability: 38.229057 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -4.02
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5