N-{3-[(2-methylpropyl)carbamoyl]phenyl}-2-(thiophen-2-yl)azetidine-1-carboxamide

• ChemBase ID: 520883
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)Nc2cc(C(=O)NCC(C)C)ccc2)C(c2sccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)N1CCC1c1cccs1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13(2)12-20-18(23)14-5-3-6-15(11-14)21-19(24)22-9-8-16(22)17-7-4-10-25-17/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: RPPZTRVMDXWFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-2-(thiophen-2-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-2-(thiophen-2-yl)azetidine-1-carboxamide
• Synonyms: N-{3-[(isobutylamino)carbonyl]phenyl}-2-(2-thienyl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.001124
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2289383
• LogD (pH = 7.4): 3.2289376
• Log P: 3.2289386
• Molar Refractivity: 101.1795 cm^3
• Polarizability: 37.750633 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.52
• LOG S: -3.96
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5