N-cyclopropyl-3-(4-{[methyl(thian-4-yl)carbamoyl]amino}phenyl)propanamide

• ChemBase ID: 417667
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)CCC(=O)NC1CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N3O2S/c1-22(17-10-12-25-13-11-17)19(24)21-16-5-2-14(3-6-16)4-9-18(23)20-15-7-8-15/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: POHGENJXUHGSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(4-{[methyl(thian-4-yl)carbamoyl]amino}phenyl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(4-{[methyl(thian-4-yl)carbamoyl]amino}phenyl)propanamide
• Synonyms: N-cyclopropyl-3-[4-({[methyl(tetrahydro-2H-thiopyran-4-yl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1420379
• LogD (pH = 7.4): 2.1420376
• Log P: 2.1420379
• Molar Refractivity: 103.6829 cm^3
• Polarizability: 39.41206 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.29
• LOG S: -2.94
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6