N-(4-{[(butan-2-yl)(thiophen-3-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide

• ChemBase ID: 548743
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)Cc1ccc(NC(=O)C2CC2)cc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(cc1)NC(=O)C1CC1)Cc1cscc1)C
• InChI: InChI=1S/C21H26N2O2S/c1-3-15(2)23(13-17-10-11-26-14-17)20(24)12-16-4-8-19(9-5-16)22-21(25)18-6-7-18/h4-5,8-11,14-15,18H,3,6-7,12-13H2,1-2H3,(H,22,25)
• InChIKey: PLPBANCXRHYDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(butan-2-yl)(thiophen-3-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(4-{[(sec-butyl)(thiophen-3-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide
• Synonyms: N-(4-{2-[sec-butyl(3-thienylmethyl)amino]-2-oxoethyl}phenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0231695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0697308
• LogD (pH = 7.4): 4.0697308
• Log P: 4.0697308
• Molar Refractivity: 106.6532 cm^3
• Polarizability: 40.498386 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8