4-({[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 331095
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCc1sc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1ccc(s1)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-4-9-17(26-13)12-21-19(24)22-15-7-5-14(6-8-15)18(23)20-11-16-3-2-10-25-16/h4-9,16H,2-3,10-12H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: LMONNAJKOOYAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-({[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-[({[(5-methyl-2-thienyl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.94843
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8772073
• LogD (pH = 7.4): 2.8772063
• Log P: 2.8772075
• Molar Refractivity: 103.283 cm^3
• Polarizability: 38.38808 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 2.1
• LOG S: -3.72